4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride

C12H26ClNS — CID 18361337

IUPAC4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride
SMILESCCSC(N)CCCC1CCCCC1.Cl
InChIInChI=1S/C12H25NS.ClH/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;/h11-12H,2-10,13H2,1H3;1H
InChIKeyQESBNSJQERIBTC-UHFFFAOYSA-N
MW251.87 g/mol
LogP4.20
Rot. Bonds6

About 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride

4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride (PubChem CID 18361337) has the molecular formula C12H26ClNS and a molecular weight of 251.87 g/mol. Its IUPAC name is 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride
PubChem CID18361337
Molecular FormulaC12H26ClNS
Molecular Weight251.87 g/mol
Exact Mass251.15
IUPAC Name4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride
SMILESCCSC(N)CCCC1CCCCC1.Cl
InChIInChI=1S/C12H25NS.ClH/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;/h11-12H,2-10,13H2,1H3;1H
InChIKeyQESBNSJQERIBTC-UHFFFAOYSA-N
XLogP4.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.87
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride?
The IUPAC name of 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride (CID 18361337) is 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride is CCSC(N)CCCC1CCCCC1.Cl.
What is the InChIKey of 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride?
The InChIKey is QESBNSJQERIBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS.ClH/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;/h11-12H,2-10,13H2,1H3;1H.
What are the key properties of 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride?
4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride has a molecular weight of 251.87 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-ethylsulfanylbutan-1-amine;hydrochloride is sourced from PubChem (CID 18361337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).