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36452-23-0 molecular structure
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1-(phenylsulfanyl)azepan-2-one

ChemBase ID: 138342
Molecular Formular: C12H15NOS
Molecular Mass: 221.3186
Monoisotopic Mass: 221.08743511
SMILES and InChIs

SMILES:
c1ccc(cc1)SN1CCCCCC1=O
Canonical SMILES:
O=C1CCCCCN1Sc1ccccc1
InChI:
InChI=1S/C12H15NOS/c14-12-9-5-2-6-10-13(12)15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKey:
HVIHQLGJOGGHSI-UHFFFAOYSA-N

Cite this record

CBID:138342 http://www.chembase.cn/molecule-138342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(phenylsulfanyl)azepan-2-one
IUPAC Traditional name
1-(phenylsulfanyl)azepan-2-one
Synonyms
N-Phenylthio-ε-caprolactam
N-苯硫基-ε-己内酰胺
CAS Number
36452-23-0
MDL Number
MFCD00074944
PubChem SID
162232598
PubChem CID
118982

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
331627 external link Add to cart Please log in.
Data Source Data ID
PubChem 118982 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.81682  LogD (pH = 7.4) 2.81682 
Log P 2.81682  Molar Refractivity 61.89 cm3
Polarizability 24.89243 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H15NOS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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