1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride

C13H20ClNS — CID 45259842

IUPAC1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride
SMILESCSc1ccccc1C1(N)CCCCC1.Cl
InChIInChI=1S/C13H19NS.ClH/c1-15-12-8-4-3-7-11(12)13(14)9-5-2-6-10-13;/h3-4,7-8H,2,5-6,9-10,14H2,1H3;1H
InChIKeyYGJTYEJKANDGSG-UHFFFAOYSA-N
MW257.83 g/mol
LogP3.95
Rot. Bonds2

About 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride

1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride (PubChem CID 45259842) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride
PubChem CID45259842
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride
SMILESCSc1ccccc1C1(N)CCCCC1.Cl
InChIInChI=1S/C13H19NS.ClH/c1-15-12-8-4-3-7-11(12)13(14)9-5-2-6-10-13;/h3-4,7-8H,2,5-6,9-10,14H2,1H3;1H
InChIKeyYGJTYEJKANDGSG-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 15657775
CID 15657775
CID 19106963
CID 19106963
CID 19106993
CID 19106993
CID 44282269
CID 44282269
CID 44282357
CID 44282357
CID 44593075
CID 44593075
CID 44593076
CID 44593076
CID 45264136
CID 45264136
CID 15754149
CID 15754149
CID 82026912
CID 82026912
CID 44282257
CID 44282257
CID 45264201
CID 45264201

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride?
The IUPAC name of 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride (CID 45259842) is 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride?
The canonical SMILES for 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride is CSc1ccccc1C1(N)CCCCC1.Cl.
What is the InChIKey of 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride?
The InChIKey is YGJTYEJKANDGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS.ClH/c1-15-12-8-4-3-7-11(12)13(14)9-5-2-6-10-13;/h3-4,7-8H,2,5-6,9-10,14H2,1H3;1H.
What are the key properties of 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride?
1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride has a molecular weight of 257.83 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)cyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 45259842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).