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175204-79-2 molecular structure
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carbamothioylmethyl 2,2-dimethylpropanoate

ChemBase ID: 84466
Molecular Formular: C7H13NO2S
Molecular Mass: 175.24862
Monoisotopic Mass: 175.06669966
SMILES and InChIs

SMILES:
O(C(=O)C(C)(C)C)CC(=S)N
Canonical SMILES:
O=C(C(C)(C)C)OCC(=S)N
InChI:
InChI=1S/C7H13NO2S/c1-7(2,3)6(9)10-4-5(8)11/h4H2,1-3H3,(H2,8,11)
InChIKey:
COULAOZTCJTHOX-UHFFFAOYSA-N

Cite this record

CBID:84466 http://www.chembase.cn/molecule-84466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
carbamothioylmethyl 2,2-dimethylpropanoate
IUPAC Traditional name
carbamothioylmethyl 2,2-dimethylpropanoate
Synonyms
2-Amino-2-thioxoethyl pivalate
2-(tert-Butylcarbonyloxy)thioacetamide
2-Amino-2-thioxoethyl 2,2-dimethylpropanoate
2-amino-2-thioxoethyl pivalate
CAS Number
175204-79-2
MDL Number
MFCD00204238
PubChem SID
162071582
PubChem CID
2782113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.043671  H Acceptors
H Donor LogD (pH = 5.5) 1.2701836 
LogD (pH = 7.4) 1.2702761  Log P 1.2829951 
Molar Refractivity 47.0129 cm3 Polarizability 18.960812 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-80°C expand Show data source
Storage Warning
Toxic expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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