1,1-diethylcyclohexane;isothiocyanic acid

C11H21NS — CID 174786259

IUPAC1,1-diethylcyclohexane;isothiocyanic acid
SMILESCCC1(CC)CCCCC1.N=C=S
InChIInChI=1S/C10H20.CHNS/c1-3-10(4-2)8-6-5-7-9-10;2-1-3/h3-9H2,1-2H3;2H
InChIKeyXGGSVPDLKGEEID-UHFFFAOYSA-N
MW199.36 g/mol
LogP4.42
Rot. Bonds2

About 1,1-diethylcyclohexane;isothiocyanic acid

1,1-diethylcyclohexane;isothiocyanic acid (PubChem CID 174786259) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 1,1-diethylcyclohexane;isothiocyanic acid.

Molecular Properties

Compound Name1,1-diethylcyclohexane;isothiocyanic acid
PubChem CID174786259
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name1,1-diethylcyclohexane;isothiocyanic acid
SMILESCCC1(CC)CCCCC1.N=C=S
InChIInChI=1S/C10H20.CHNS/c1-3-10(4-2)8-6-5-7-9-10;2-1-3/h3-9H2,1-2H3;2H
InChIKeyXGGSVPDLKGEEID-UHFFFAOYSA-N
XLogP4.42
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 54.42
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-diethylcyclohexane;isothiocyanic acid?
The IUPAC name of 1,1-diethylcyclohexane;isothiocyanic acid (CID 174786259) is 1,1-diethylcyclohexane;isothiocyanic acid.
What is the SMILES notation for 1,1-diethylcyclohexane;isothiocyanic acid?
The canonical SMILES for 1,1-diethylcyclohexane;isothiocyanic acid is CCC1(CC)CCCCC1.N=C=S.
What is the InChIKey of 1,1-diethylcyclohexane;isothiocyanic acid?
The InChIKey is XGGSVPDLKGEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.CHNS/c1-3-10(4-2)8-6-5-7-9-10;2-1-3/h3-9H2,1-2H3;2H.
What are the key properties of 1,1-diethylcyclohexane;isothiocyanic acid?
1,1-diethylcyclohexane;isothiocyanic acid has a molecular weight of 199.36 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethylcyclohexane;isothiocyanic acid is sourced from PubChem (CID 174786259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).