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MFCD00831111 molecular structure
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3-chloro-2-(propan-2-ylsulfanyl)aniline

ChemBase ID: 73910
Molecular Formular: C9H12ClNS
Molecular Mass: 201.71628
Monoisotopic Mass: 201.03789807
SMILES and InChIs

SMILES:
Nc1c(c(ccc1)Cl)SC(C)C
Canonical SMILES:
CC(Sc1c(N)cccc1Cl)C
InChI:
InChI=1S/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3
InChIKey:
HJYRCWDQTVQNJV-UHFFFAOYSA-N

Cite this record

CBID:73910 http://www.chembase.cn/molecule-73910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-(propan-2-ylsulfanyl)aniline
IUPAC Traditional name
3-chloro-2-(isopropylsulfanyl)aniline
Synonyms
3-chloro-2-(propan-2-ylsulfanyl)aniline
3-Chloro-2-(isopropylthio)aniline
MDL Number
MFCD00831111
PubChem SID
162038829
PubChem CID
2735747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.941312  LogD (pH = 7.4) 2.942395 
Log P 2.9424088  Molar Refractivity 57.5879 cm3
Polarizability 21.913465 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.322 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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