1-cyclohexylsulfanylheptan-2-amine

C13H27NS — CID 65140096

IUPAC1-cyclohexylsulfanylheptan-2-amine
SMILESCCCCCC(N)CSC1CCCCC1
InChIInChI=1S/C13H27NS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h12-13H,2-11,14H2,1H3
InChIKeyLGIYOILRFALUQQ-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.96
Rot. Bonds7

About 1-cyclohexylsulfanylheptan-2-amine

1-cyclohexylsulfanylheptan-2-amine (PubChem CID 65140096) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-cyclohexylsulfanylheptan-2-amine.

Molecular Properties

Compound Name1-cyclohexylsulfanylheptan-2-amine
PubChem CID65140096
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-cyclohexylsulfanylheptan-2-amine
SMILESCCCCCC(N)CSC1CCCCC1
InChIInChI=1S/C13H27NS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h12-13H,2-11,14H2,1H3
InChIKeyLGIYOILRFALUQQ-UHFFFAOYSA-N
XLogP3.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanylheptan-2-amine?
The IUPAC name of 1-cyclohexylsulfanylheptan-2-amine (CID 65140096) is 1-cyclohexylsulfanylheptan-2-amine.
What is the SMILES notation for 1-cyclohexylsulfanylheptan-2-amine?
The canonical SMILES for 1-cyclohexylsulfanylheptan-2-amine is CCCCCC(N)CSC1CCCCC1.
What is the InChIKey of 1-cyclohexylsulfanylheptan-2-amine?
The InChIKey is LGIYOILRFALUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h12-13H,2-11,14H2,1H3.
What are the key properties of 1-cyclohexylsulfanylheptan-2-amine?
1-cyclohexylsulfanylheptan-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanylheptan-2-amine is sourced from PubChem (CID 65140096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).