1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane

C16H25NS — CID 89201350

IUPAC1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane
SMILESCC1CCC(/C=C/C2CCC(N=C=S)CC2)CC1
InChIInChI=1S/C16H25NS/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)17-12-18/h6-7,13-16H,2-5,8-11H2,1H3/b7-6+
InChIKeyFCBFEIINPNRBCH-VOTSOKGWSA-N
MW263.45 g/mol
LogP5.03
Rot. Bonds3

About 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane

1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane (PubChem CID 89201350) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane.

Molecular Properties

Compound Name1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane
PubChem CID89201350
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane
SMILESCC1CCC(/C=C/C2CCC(N=C=S)CC2)CC1
InChIInChI=1S/C16H25NS/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)17-12-18/h6-7,13-16H,2-5,8-11H2,1H3/b7-6+
InChIKeyFCBFEIINPNRBCH-VOTSOKGWSA-N
XLogP5.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane?
The IUPAC name of 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane (CID 89201350) is 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane.
What is the SMILES notation for 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane?
The canonical SMILES for 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane is CC1CCC(/C=C/C2CCC(N=C=S)CC2)CC1.
What is the InChIKey of 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane?
The InChIKey is FCBFEIINPNRBCH-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H25NS/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)17-12-18/h6-7,13-16H,2-5,8-11H2,1H3/b7-6+.
What are the key properties of 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane?
1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane has a molecular weight of 263.45 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane is sourced from PubChem (CID 89201350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).