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155782-52-8 molecular structure
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(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxylic acid

ChemBase ID: 310470
Molecular Formular: C6H10N2O2S
Molecular Mass: 174.2208
Monoisotopic Mass: 174.04629857
SMILES and InChIs

SMILES:
C1(=S)N[C@H](C(=O)O)C[C@H](N1)C
Canonical SMILES:
C[C@@H]1C[C@H](NC(=S)N1)C(=O)O
InChI:
InChI=1S/C6H10N2O2S/c1-3-2-4(5(9)10)8-6(11)7-3/h3-4H,2H2,1H3,(H,9,10)(H2,7,8,11)/t3-,4+/m1/s1
InChIKey:
GCRRQALGTLXDHL-DMTCNVIQSA-N

Cite this record

CBID:310470 http://www.chembase.cn/molecule-310470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxylic acid
IUPAC Traditional name
(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxylic acid
Synonyms
rac-(4S,6R)-6-methyl-2-thioxohexahydropyrimidine-4-carboxylic acid
CAS Number
155782-52-8
MDL Number
MFCD08060073

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2813575  LogD (pH = 7.4) -3.014024 
Log P -0.03166273  Molar Refractivity 44.072 cm3
Polarizability 17.31035 Å3 Polar Surface Area 61.36 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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