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1968-34-9 molecular structure
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2-methyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one

ChemBase ID: 133489
Molecular Formular: C7H10N2OS
Molecular Mass: 170.2321
Monoisotopic Mass: 170.05138395
SMILES and InChIs

SMILES:
CN1C(=O)C2CCCN2C1=S
Canonical SMILES:
O=C1N(C)C(=S)N2C1CCC2
InChI:
InChI=1S/C7H10N2OS/c1-8-6(10)5-3-2-4-9(5)7(8)11/h5H,2-4H2,1H3
InChIKey:
NRMNEJAWNNAIBM-UHFFFAOYSA-N

Cite this record

CBID:133489 http://www.chembase.cn/molecule-133489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one
IUPAC Traditional name
2-methyl-3-sulfanylidene-tetrahydropyrrolo[1,2-c]imidazolidin-1-one
Synonyms
MTH-DL-Proline
CAS Number
1968-34-9
MDL Number
MFCD00056893
PubChem SID
162227766
24897026
PubChem CID
3645899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M5631 external link Add to cart Please log in.
Data Source Data ID
PubChem 3645899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.535229  H Acceptors
H Donor LogD (pH = 5.5) 0.504755 
LogD (pH = 7.4) 0.504755  Log P 0.504755 
Molar Refractivity 46.1167 cm3 Polarizability 17.954779 Å3
Polar Surface Area 23.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M5631 external link
Biochem/physiol Actions
MTH-DL-Proline is a methylthiohydantoin amino acid derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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