[2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol

C16H25NS — CID 115228386

IUPAC[2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol
SMILESCN(CS)CCc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H25NS/c1-17(13-18)12-11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h7-10,15,18H,2-6,11-13H2,1H3
InChIKeyOWEIGPVHVVUYEB-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.10
Rot. Bonds5

About [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol

[2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol (PubChem CID 115228386) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol
PubChem CID115228386
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name[2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol
SMILESCN(CS)CCc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H25NS/c1-17(13-18)12-11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h7-10,15,18H,2-6,11-13H2,1H3
InChIKeyOWEIGPVHVVUYEB-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(chloromethyl)-1-(4-cyclohexylphenyl)-N-methylmethanamine
CID 115263158
[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]methanethiol
CID 115228378
(4-cyclohexylphenyl)methanamine
CID 22246867
1-cyclohexyl-4-(methylsulfanylmethyl)benzene
CID 59166778
1-(4-cyclohexylcyclohexyl)-4-propylbenzene
CID 57093507
5-(4-cyclohexylphenyl)-3,3-dimethylpentan-1-amine
CID 65300733
4-(4-cyclopentylphenyl)butan-1-amine
CID 117310056
2-(4-cyclobutylphenyl)-N-methylethanamine
CID 83829400
4-cyclopentyl-N,N-dimethylaniline
CID 54506338
5-(4-cyclohexylphenyl)-N,3,3-trimethylpentan-1-amine
CID 65303999
(4-cyclohexylphenyl)-dideuteriomethanol
CID 162410552
1-cyclohexyl-4-(2-ethenoxyethyl)benzene
CID 177370560

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol?
The IUPAC name of [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol (CID 115228386) is [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol.
What is the SMILES notation for [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol?
The canonical SMILES for [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol is CN(CS)CCc1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol?
The InChIKey is OWEIGPVHVVUYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-17(13-18)12-11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h7-10,15,18H,2-6,11-13H2,1H3.
What are the key properties of [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol?
[2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol has a molecular weight of 263.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)ethyl-methylamino]methanethiol is sourced from PubChem (CID 115228386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).