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307342-23-0 molecular structure
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10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-12-thiol

ChemBase ID: 118888
Molecular Formular: C10H10N2S2
Molecular Mass: 222.3298
Monoisotopic Mass: 222.02854033
SMILES and InChIs

SMILES:
c12c(sc3c2CCC3)nc(nc1S)C
Canonical SMILES:
Cc1nc(S)c2c(n1)sc1c2CCC1
InChI:
InChI=1S/C10H10N2S2/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13)
InChIKey:
MWFZEUBQIDDVDU-UHFFFAOYSA-N

Cite this record

CBID:118888 http://www.chembase.cn/molecule-118888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-12-thiol
IUPAC Traditional name
10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-12-thiol
Synonyms
2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol
6-Methyl-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene-4-thiol
CAS Number
307342-23-0
MDL Number
MFCD01472283
MFCD03653097
PubChem SID
162098746
PubChem CID
1594279

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1594279 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.800969  H Acceptors
H Donor LogD (pH = 5.5) 3.5930302 
LogD (pH = 7.4) 3.4559631  Log P 3.595125 
Molar Refractivity 61.782 cm3 Polarizability 23.510145 Å3
Polar Surface Area 25.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.36 expand Show data source
Hydrophobicity(logP)
3.408 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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