butylcyclohexane;isothiocyanic acid

C11H21NS — CID 174775321

IUPACbutylcyclohexane;isothiocyanic acid
SMILESCCCCC1CCCCC1.N=C=S
InChIInChI=1S/C10H20.CHNS/c1-2-3-7-10-8-5-4-6-9-10;2-1-3/h10H,2-9H2,1H3;2H
InChIKeyVJGPKOKKCPOJAC-UHFFFAOYSA-N
MW199.36 g/mol
LogP4.42
Rot. Bonds3

About butylcyclohexane;isothiocyanic acid

butylcyclohexane;isothiocyanic acid (PubChem CID 174775321) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is butylcyclohexane;isothiocyanic acid.

Molecular Properties

Compound Namebutylcyclohexane;isothiocyanic acid
PubChem CID174775321
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Namebutylcyclohexane;isothiocyanic acid
SMILESCCCCC1CCCCC1.N=C=S
InChIInChI=1S/C10H20.CHNS/c1-2-3-7-10-8-5-4-6-9-10;2-1-3/h10H,2-9H2,1H3;2H
InChIKeyVJGPKOKKCPOJAC-UHFFFAOYSA-N
XLogP4.42
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 butylcyclohexane;isothiocyanic acid?
The IUPAC name of butylcyclohexane;isothiocyanic acid (CID 174775321) is butylcyclohexane;isothiocyanic acid.
What is the SMILES notation for butylcyclohexane;isothiocyanic acid?
The canonical SMILES for butylcyclohexane;isothiocyanic acid is CCCCC1CCCCC1.N=C=S.
What is the InChIKey of butylcyclohexane;isothiocyanic acid?
The InChIKey is VJGPKOKKCPOJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.CHNS/c1-2-3-7-10-8-5-4-6-9-10;2-1-3/h10H,2-9H2,1H3;2H.
What are the key properties of butylcyclohexane;isothiocyanic acid?
butylcyclohexane;isothiocyanic acid has a molecular weight of 199.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylcyclohexane;isothiocyanic acid is sourced from PubChem (CID 174775321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).