isothiocyanic acid;2-methylbutan-2-ylcyclohexane

C12H23NS — CID 175033031

IUPACisothiocyanic acid;2-methylbutan-2-ylcyclohexane
SMILESCCC(C)(C)C1CCCCC1.N=C=S
InChIInChI=1S/C11H22.CHNS/c1-4-11(2,3)10-8-6-5-7-9-10;2-1-3/h10H,4-9H2,1-3H3;2H
InChIKeyQJNRSLHSOMKGHE-UHFFFAOYSA-N
MW213.39 g/mol
LogP4.67
Rot. Bonds2

About isothiocyanic acid;2-methylbutan-2-ylcyclohexane

isothiocyanic acid;2-methylbutan-2-ylcyclohexane (PubChem CID 175033031) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is isothiocyanic acid;2-methylbutan-2-ylcyclohexane.

Molecular Properties

Compound Nameisothiocyanic acid;2-methylbutan-2-ylcyclohexane
PubChem CID175033031
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Nameisothiocyanic acid;2-methylbutan-2-ylcyclohexane
SMILESCCC(C)(C)C1CCCCC1.N=C=S
InChIInChI=1S/C11H22.CHNS/c1-4-11(2,3)10-8-6-5-7-9-10;2-1-3/h10H,4-9H2,1-3H3;2H
InChIKeyQJNRSLHSOMKGHE-UHFFFAOYSA-N
XLogP4.67
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 54.67
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 isothiocyanic acid;2-methylbutan-2-ylcyclohexane?
The IUPAC name of isothiocyanic acid;2-methylbutan-2-ylcyclohexane (CID 175033031) is isothiocyanic acid;2-methylbutan-2-ylcyclohexane.
What is the SMILES notation for isothiocyanic acid;2-methylbutan-2-ylcyclohexane?
The canonical SMILES for isothiocyanic acid;2-methylbutan-2-ylcyclohexane is CCC(C)(C)C1CCCCC1.N=C=S.
What is the InChIKey of isothiocyanic acid;2-methylbutan-2-ylcyclohexane?
The InChIKey is QJNRSLHSOMKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.CHNS/c1-4-11(2,3)10-8-6-5-7-9-10;2-1-3/h10H,4-9H2,1-3H3;2H.
What are the key properties of isothiocyanic acid;2-methylbutan-2-ylcyclohexane?
isothiocyanic acid;2-methylbutan-2-ylcyclohexane has a molecular weight of 213.39 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;2-methylbutan-2-ylcyclohexane is sourced from PubChem (CID 175033031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).