2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine

C15H23NS — CID 64735775

IUPAC2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine
SMILESCC1CC(C)C(SCc2ccccc2)C(N)C1
InChIInChI=1S/C15H23NS/c1-11-8-12(2)15(14(16)9-11)17-10-13-6-4-3-5-7-13/h3-7,11-12,14-15H,8-10,16H2,1-2H3
InChIKeyPSQAATFLYUFOHK-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.68
Rot. Bonds3

About 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine

2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine (PubChem CID 64735775) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine
PubChem CID64735775
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine
SMILESCC1CC(C)C(SCc2ccccc2)C(N)C1
InChIInChI=1S/C15H23NS/c1-11-8-12(2)15(14(16)9-11)17-10-13-6-4-3-5-7-13/h3-7,11-12,14-15H,8-10,16H2,1-2H3
InChIKeyPSQAATFLYUFOHK-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine
CID 64737154
3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol
CID 66126008
3,5-dimethyl-2-(4-methylphenyl)sulfanylcyclohexan-1-amine
CID 64736364
N-ethyl-3,5-dimethyl-2-[(3-methylphenyl)methylsulfanyl]cyclohexan-1-amine
CID 64735986
2-(4-chlorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine
CID 64737343
2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine
CID 64620611
cyclopropylsulfanylmethylbenzene
CID 12820210
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
CID 100954560
3,5-dimethyl-2-[(3-methylphenyl)methylsulfinyl]cyclohexan-1-amine
CID 64753480
N-[(2-amino-4,6-dimethylcyclohexyl)methyl]-N-ethylaniline
CID 64737201
(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
CID 95154271
5-benzylsulfanyl-2,2-dimethylcyclopentan-1-amine
CID 79863610

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine?
The IUPAC name of 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine (CID 64735775) is 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine.
What is the SMILES notation for 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine?
The canonical SMILES for 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine is CC1CC(C)C(SCc2ccccc2)C(N)C1.
What is the InChIKey of 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine?
The InChIKey is PSQAATFLYUFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-11-8-12(2)15(14(16)9-11)17-10-13-6-4-3-5-7-13/h3-7,11-12,14-15H,8-10,16H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine?
2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine is sourced from PubChem (CID 64735775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).