1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine

C16H23NS — CID 106653438

IUPAC1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
SMILESCNC(CSc1cccc(C)c1)C1=CCCCC1
InChIInChI=1S/C16H23NS/c1-13-7-6-10-15(11-13)18-12-16(17-2)14-8-4-3-5-9-14/h6-8,10-11,16-17H,3-5,9,12H2,1-2H3
InChIKeyBGTCCRYXCMTURW-UHFFFAOYSA-N
MW261.43 g/mol
LogP4.18
Rot. Bonds5

About 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine

1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine (PubChem CID 106653438) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
PubChem CID106653438
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
SMILESCNC(CSc1cccc(C)c1)C1=CCCCC1
InChIInChI=1S/C16H23NS/c1-13-7-6-10-15(11-13)18-12-16(17-2)14-8-4-3-5-9-14/h6-8,10-11,16-17H,3-5,9,12H2,1-2H3
InChIKeyBGTCCRYXCMTURW-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.18
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-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine
CID 106653191
1-(3,4-dihydro-2H-pyran-6-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 102647649
1-[(1E)-cycloocten-1-yl]-N-methyl-2-(3-methylphenyl)ethanamine
CID 106652697
2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine
CID 106653490
1-(2,5-dimethylphenyl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 64625685
1-(cyclohexen-1-yl)-N-ethyl-2-(4-methylphenyl)sulfanylethanamine
CID 106653430
1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine
CID 106653192
1-(3,4-dichlorophenyl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 66086804
N-methyl-2-(3-methylphenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 66088931
1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106653108
N,3-dimethyl-1-(3-methylphenyl)sulfanylpentan-2-amine
CID 79446723
1-(2-fluoro-4-methoxyphenyl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 103395624

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine?
The IUPAC name of 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine (CID 106653438) is 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine.
What is the SMILES notation for 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine?
The canonical SMILES for 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine is CNC(CSc1cccc(C)c1)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine?
The InChIKey is BGTCCRYXCMTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-13-7-6-10-15(11-13)18-12-16(17-2)14-8-4-3-5-9-14/h6-8,10-11,16-17H,3-5,9,12H2,1-2H3.
What are the key properties of 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine?
1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine has a molecular weight of 261.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 106653438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).