1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane

C18H31NS — CID 88597631

IUPAC1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane
SMILESCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1
InChIInChI=1S/C18H31NS/c1-15(6-5-9-16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-14-20/h15-18H,2-13H2,1H3
InChIKeyJIFZDACRNCXPIV-UHFFFAOYSA-N
MW293.52 g/mol
LogP6.03
Rot. Bonds6

About 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane

1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane (PubChem CID 88597631) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane.

Molecular Properties

Compound Name1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane
PubChem CID88597631
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC Name1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane
SMILESCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1
InChIInChI=1S/C18H31NS/c1-15(6-5-9-16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-14-20/h15-18H,2-13H2,1H3
InChIKeyJIFZDACRNCXPIV-UHFFFAOYSA-N
XLogP6.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane
CID 173389551
4-methylpentylcyclopentane
CID 523530
7-methyloctan-2-ylcyclohexane
CID 54518526
4-cyclohexylbutane-1,1-diamine
CID 174921978
[7-cyclohexyl-4-(2-cyclohexylethyl)heptyl]cyclohexane
CID 71438405
3-cyclohexadecylpropylcyclohexadecane
CID 57270632
4-cyclopentylbutylcyclohexane
CID 144547696
[4-chloro-4-(1-chloro-4-cyclohexylbutoxy)butyl]cyclohexane
CID 141354867
3-cyclohexyl-N-(1-cyclopropylethyl)propan-1-amine
CID 115676362
13-methyltetradecylcyclopentane
CID 123698808
3-cyclobutylpropylcyclohexane
CID 54165208
5-cyclopropylpentan-2-ol
CID 67118909

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane?
The IUPAC name of 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane (CID 88597631) is 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane.
What is the SMILES notation for 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane?
The canonical SMILES for 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane is CC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.
What is the InChIKey of 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane?
The InChIKey is JIFZDACRNCXPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-15(6-5-9-16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-14-20/h15-18H,2-13H2,1H3.
What are the key properties of 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane?
1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane has a molecular weight of 293.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane is sourced from PubChem (CID 88597631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).