1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid

C18H33NS — CID 172742552

IUPAC1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid
SMILESCC1CCCC(C)(CC2CCCCC2)C1(C)C.N=C=S
InChIInChI=1S/C17H32.CHNS/c1-14-9-8-12-17(4,16(14,2)3)13-15-10-6-5-7-11-15;2-1-3/h14-15H,5-13H2,1-4H3;2H
InChIKeyJHGGSTDYPJISIA-UHFFFAOYSA-N
MW295.54 g/mol
LogP6.48
Rot. Bonds2

About 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid

1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid (PubChem CID 172742552) has the molecular formula C18H33NS and a molecular weight of 295.54 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid
PubChem CID172742552
Molecular FormulaC18H33NS
Molecular Weight295.54 g/mol
Exact Mass295.23
IUPAC Name1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid
SMILESCC1CCCC(C)(CC2CCCCC2)C1(C)C.N=C=S
InChIInChI=1S/C17H32.CHNS/c1-14-9-8-12-17(4,16(14,2)3)13-15-10-6-5-7-11-15;2-1-3/h14-15H,5-13H2,1-4H3;2H
InChIKeyJHGGSTDYPJISIA-UHFFFAOYSA-N
XLogP6.48
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.54
LogP ≤ 56.48
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid?
The IUPAC name of 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid (CID 172742552) is 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid is CC1CCCC(C)(CC2CCCCC2)C1(C)C.N=C=S.
What is the InChIKey of 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid?
The InChIKey is JHGGSTDYPJISIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.CHNS/c1-14-9-8-12-17(4,16(14,2)3)13-15-10-6-5-7-11-15;2-1-3/h14-15H,5-13H2,1-4H3;2H.
What are the key properties of 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid?
1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid has a molecular weight of 295.54 g/mol, XLogP of 6.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid is sourced from PubChem (CID 172742552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).