1-cyclohexylsulfanylhex-4-yn-2-amine

C12H21NS — CID 65139857

IUPAC1-cyclohexylsulfanylhex-4-yn-2-amine
SMILESCC#CCC(N)CSC1CCCCC1
InChIInChI=1S/C12H21NS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h11-12H,4-10,13H2,1H3
InChIKeyMECVFPBZZNRHAB-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.79
Rot. Bonds4

About 1-cyclohexylsulfanylhex-4-yn-2-amine

1-cyclohexylsulfanylhex-4-yn-2-amine (PubChem CID 65139857) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-cyclohexylsulfanylhex-4-yn-2-amine.

Molecular Properties

Compound Name1-cyclohexylsulfanylhex-4-yn-2-amine
PubChem CID65139857
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name1-cyclohexylsulfanylhex-4-yn-2-amine
SMILESCC#CCC(N)CSC1CCCCC1
InChIInChI=1S/C12H21NS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h11-12H,4-10,13H2,1H3
InChIKeyMECVFPBZZNRHAB-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanylhex-4-yn-2-amine?
The IUPAC name of 1-cyclohexylsulfanylhex-4-yn-2-amine (CID 65139857) is 1-cyclohexylsulfanylhex-4-yn-2-amine.
What is the SMILES notation for 1-cyclohexylsulfanylhex-4-yn-2-amine?
The canonical SMILES for 1-cyclohexylsulfanylhex-4-yn-2-amine is CC#CCC(N)CSC1CCCCC1.
What is the InChIKey of 1-cyclohexylsulfanylhex-4-yn-2-amine?
The InChIKey is MECVFPBZZNRHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h11-12H,4-10,13H2,1H3.
What are the key properties of 1-cyclohexylsulfanylhex-4-yn-2-amine?
1-cyclohexylsulfanylhex-4-yn-2-amine has a molecular weight of 211.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanylhex-4-yn-2-amine is sourced from PubChem (CID 65139857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).