1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine

C15H21NS — CID 114620825

IUPAC1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(SC2C=CCCC2)cc1
InChIInChI=1S/C15H21NS/c1-12(16-2)13-8-10-15(11-9-13)17-14-6-4-3-5-7-14/h4,6,8-12,14,16H,3,5,7H2,1-2H3
InChIKeyXYTFDESLJXNQDB-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.17
Rot. Bonds4

About 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine

1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine (PubChem CID 114620825) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine
PubChem CID114620825
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(SC2C=CCCC2)cc1
InChIInChI=1S/C15H21NS/c1-12(16-2)13-8-10-15(11-9-13)17-14-6-4-3-5-7-14/h4,6,8-12,14,16H,3,5,7H2,1-2H3
InChIKeyXYTFDESLJXNQDB-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene
CID 138984037
N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine
CID 79326298
N-[1-(3-cyclohex-2-en-1-ylsulfanylphenyl)ethyl]propan-1-amine
CID 114620829
1-(4-cyclobutyloxyphenyl)-N-methylethanamine
CID 62139894
(1R)-1-(4-cyclopentyloxyphenyl)-N-methylethanamine
CID 93007238
5-cyclohex-2-en-1-ylsulfanylpyridin-2-amine
CID 114620088
N-methyl-N-[4-[1-(methylamino)ethyl]phenyl]cycloheptanamine
CID 43614157
1-(4-cyclohexylphenyl)-N-methylethanamine
CID 43484988
N-(1-phenylethyl)cyclohex-2-en-1-amine
CID 103846518
3-(cyclohex-2-en-1-yldisulfanyl)cyclohexene
CID 86120832
5-[(2E)-cyclooct-2-en-1-yl]sulfanyl-2-methylbenzoic acid
CID 114227721
N-methyl-1-[4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]ethanamine
CID 107914251

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine?
The IUPAC name of 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine (CID 114620825) is 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine is CNC(C)c1ccc(SC2C=CCCC2)cc1.
What is the InChIKey of 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine?
The InChIKey is XYTFDESLJXNQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-12(16-2)13-8-10-15(11-9-13)17-14-6-4-3-5-7-14/h4,6,8-12,14,16H,3,5,7H2,1-2H3.
What are the key properties of 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine?
1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine has a molecular weight of 247.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine is sourced from PubChem (CID 114620825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).