1,1-dimethylcyclohexane;isothiocyanic acid

C9H17NS — CID 174786345

IUPAC1,1-dimethylcyclohexane;isothiocyanic acid
SMILESCC1(C)CCCCC1.N=C=S
InChIInChI=1S/C8H16.CHNS/c1-8(2)6-4-3-5-7-8;2-1-3/h3-7H2,1-2H3;2H
InChIKeyXFDPHLFCZTYTDQ-UHFFFAOYSA-N
MW171.31 g/mol
LogP3.64
Rot. Bonds

About 1,1-dimethylcyclohexane;isothiocyanic acid

1,1-dimethylcyclohexane;isothiocyanic acid (PubChem CID 174786345) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;isothiocyanic acid.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;isothiocyanic acid
PubChem CID174786345
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1,1-dimethylcyclohexane;isothiocyanic acid
SMILESCC1(C)CCCCC1.N=C=S
InChIInChI=1S/C8H16.CHNS/c1-8(2)6-4-3-5-7-8;2-1-3/h3-7H2,1-2H3;2H
InChIKeyXFDPHLFCZTYTDQ-UHFFFAOYSA-N
XLogP3.64
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.64
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 1,1-dimethylcyclohexane;isothiocyanic acid?
The IUPAC name of 1,1-dimethylcyclohexane;isothiocyanic acid (CID 174786345) is 1,1-dimethylcyclohexane;isothiocyanic acid.
What is the SMILES notation for 1,1-dimethylcyclohexane;isothiocyanic acid?
The canonical SMILES for 1,1-dimethylcyclohexane;isothiocyanic acid is CC1(C)CCCCC1.N=C=S.
What is the InChIKey of 1,1-dimethylcyclohexane;isothiocyanic acid?
The InChIKey is XFDPHLFCZTYTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.CHNS/c1-8(2)6-4-3-5-7-8;2-1-3/h3-7H2,1-2H3;2H.
What are the key properties of 1,1-dimethylcyclohexane;isothiocyanic acid?
1,1-dimethylcyclohexane;isothiocyanic acid has a molecular weight of 171.31 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;isothiocyanic acid is sourced from PubChem (CID 174786345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).