isothiocyanic acid;1,1,2-trimethylcyclohexane

C10H19NS — CID 174786251

IUPACisothiocyanic acid;1,1,2-trimethylcyclohexane
SMILESCC1CCCCC1(C)C.N=C=S
InChIInChI=1S/C9H18.CHNS/c1-8-6-4-5-7-9(8,2)3;2-1-3/h8H,4-7H2,1-3H3;2H
InChIKeyYSAMYVLIQGUBNZ-UHFFFAOYSA-N
MW185.34 g/mol
LogP3.89
Rot. Bonds

About isothiocyanic acid;1,1,2-trimethylcyclohexane

isothiocyanic acid;1,1,2-trimethylcyclohexane (PubChem CID 174786251) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is isothiocyanic acid;1,1,2-trimethylcyclohexane.

Molecular Properties

Compound Nameisothiocyanic acid;1,1,2-trimethylcyclohexane
PubChem CID174786251
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Nameisothiocyanic acid;1,1,2-trimethylcyclohexane
SMILESCC1CCCCC1(C)C.N=C=S
InChIInChI=1S/C9H18.CHNS/c1-8-6-4-5-7-9(8,2)3;2-1-3/h8H,4-7H2,1-3H3;2H
InChIKeyYSAMYVLIQGUBNZ-UHFFFAOYSA-N
XLogP3.89
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.89
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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Related Compounds

2-Cyclohexylpropan-2-ylcyclohexane;isothiocyanic acid
CID 87092974
Isothiocyanic acid;1,1,3-trimethylcyclohexane
CID 87950193
1-(Cyclohexylmethyl)-1,2,2,3-tetramethylcyclohexane;isothiocyanic acid
CID 172742552
1,2-Dimethylcyclohexane;isothiocyanic acid
CID 174751826
Butylcyclohexane;isothiocyanic acid
CID 174775321
1,1-Diethylcyclohexane;isothiocyanic acid
CID 174786259
1,1-Dimethylcyclohexane;isothiocyanic acid
CID 174786345
1-(2-Cyclohexylpropan-2-yl)-1,2-dimethylcyclohexane;isothiocyanic acid
CID 175031750
1-Ethyl-1,2,2-trimethylcyclohexane;isothiocyanic acid
CID 175033030
Isothiocyanic acid;2-methylbutan-2-ylcyclohexane
CID 175033031

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;1,1,2-trimethylcyclohexane?
The IUPAC name of isothiocyanic acid;1,1,2-trimethylcyclohexane (CID 174786251) is isothiocyanic acid;1,1,2-trimethylcyclohexane.
What is the SMILES notation for isothiocyanic acid;1,1,2-trimethylcyclohexane?
The canonical SMILES for isothiocyanic acid;1,1,2-trimethylcyclohexane is CC1CCCCC1(C)C.N=C=S.
What is the InChIKey of isothiocyanic acid;1,1,2-trimethylcyclohexane?
The InChIKey is YSAMYVLIQGUBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.CHNS/c1-8-6-4-5-7-9(8,2)3;2-1-3/h8H,4-7H2,1-3H3;2H.
What are the key properties of isothiocyanic acid;1,1,2-trimethylcyclohexane?
isothiocyanic acid;1,1,2-trimethylcyclohexane has a molecular weight of 185.34 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;1,1,2-trimethylcyclohexane is sourced from PubChem (CID 174786251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).