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306935-21-7 molecular structure
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methyl 3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate

ChemBase ID: 82506
Molecular Formular: C10H13ClO4S3
Molecular Mass: 328.85582
Monoisotopic Mass: 327.96644958
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(sc(c1Cl)C(=O)OC)SC)C(C)C
Canonical SMILES:
COC(=O)c1sc(c(c1Cl)S(=O)(=O)C(C)C)SC
InChI:
InChI=1S/C10H13ClO4S3/c1-5(2)18(13,14)8-6(11)7(9(12)15-3)17-10(8)16-4/h5H,1-4H3
InChIKey:
OONHSMRZURYOPG-UHFFFAOYSA-N

Cite this record

CBID:82506 http://www.chembase.cn/molecule-82506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate
IUPAC Traditional name
methyl 3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate
Synonyms
Methyl 3-chloro-4-(isopropylsulphonyl)-5-(methylthio)thiophene-2-carboxylate
CAS Number
306935-21-7
MDL Number
MFCD00085116
PubChem SID
162069625
PubChem CID
3424561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR25225 external link Add to cart Please log in.
Data Source Data ID
PubChem 3424561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.205932  LogD (pH = 7.4) 3.205932 
Log P 3.205932  Molar Refractivity 74.7018 cm3
Polarizability 30.124277 Å3 Polar Surface Area 60.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
141-143.5°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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