2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid

C16H29NS — CID 87092974

IUPAC2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid
SMILESCC(C)(C1CCCCC1)C1CCCCC1.N=C=S
InChIInChI=1S/C15H28.CHNS/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1-3/h13-14H,3-12H2,1-2H3;2H
InChIKeyCDFGNXKDXUSGGD-UHFFFAOYSA-N
MW267.48 g/mol
LogP5.84
Rot. Bonds2

About 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid

2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid (PubChem CID 87092974) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid.

Molecular Properties

Compound Name2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid
PubChem CID87092974
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC Name2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid
SMILESCC(C)(C1CCCCC1)C1CCCCC1.N=C=S
InChIInChI=1S/C15H28.CHNS/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1-3/h13-14H,3-12H2,1-2H3;2H
InChIKeyCDFGNXKDXUSGGD-UHFFFAOYSA-N
XLogP5.84
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.48
LogP ≤ 55.84
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 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid?
The IUPAC name of 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid (CID 87092974) is 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid.
What is the SMILES notation for 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid?
The canonical SMILES for 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid is CC(C)(C1CCCCC1)C1CCCCC1.N=C=S.
What is the InChIKey of 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid?
The InChIKey is CDFGNXKDXUSGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28.CHNS/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1-3/h13-14H,3-12H2,1-2H3;2H.
What are the key properties of 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid?
2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid has a molecular weight of 267.48 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid is sourced from PubChem (CID 87092974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).