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149488-89-1 molecular structure
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1-(2-isothiocyanatoethyl)cyclohex-1-ene

ChemBase ID: 86838
Molecular Formular: C9H13NS
Molecular Mass: 167.27122
Monoisotopic Mass: 167.07687042
SMILES and InChIs

SMILES:
N(=C=S)CCC1=CCCCC1
Canonical SMILES:
S=C=NCCC1=CCCCC1
InChI:
InChI=1S/C9H13NS/c11-8-10-7-6-9-4-2-1-3-5-9/h4H,1-3,5-7H2
InChIKey:
ODRCTXFHFSJYPA-UHFFFAOYSA-N

Cite this record

CBID:86838 http://www.chembase.cn/molecule-86838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-isothiocyanatoethyl)cyclohex-1-ene
IUPAC Traditional name
1-(2-isothiocyanatoethyl)cyclohex-1-ene
Synonyms
1-[2-(Isothiocyanato)ethyl]cyclohex-1-ene 95+%
1-(2-isothiocyanatoethyl)cyclohex-1-ene
2-cyclohex-1-enylethyl isothiocyanate
CAS Number
149488-89-1
MDL Number
MFCD00052164
PubChem SID
162073954
PubChem CID
2735881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1449687  LogD (pH = 7.4) 3.1449687 
Log P 3.1449687  Molar Refractivity 52.6021 cm3
Polarizability 20.246323 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
101°C/0.3mm expand Show data source
Storage Warning
Irritant 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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