1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine

C17H27NS — CID 66099075

IUPAC1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSc1ccccc1C)NCCC
InChIInChI=1S/C17H27NS/c1-4-6-7-11-16(18-13-5-2)14-19-17-12-9-8-10-15(17)3/h4,8-10,12,16,18H,1,5-7,11,13-14H2,2-3H3
InChIKeyZCYOCLDTSZEFNE-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.81
Rot. Bonds10

About 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine

1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine (PubChem CID 66099075) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine
PubChem CID66099075
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSc1ccccc1C)NCCC
InChIInChI=1S/C17H27NS/c1-4-6-7-11-16(18-13-5-2)14-19-17-12-9-8-10-15(17)3/h4,8-10,12,16,18H,1,5-7,11,13-14H2,2-3H3
InChIKeyZCYOCLDTSZEFNE-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine
CID 66098448
N-methyl-1-(2-methylphenyl)sulfanylhept-6-en-2-amine
CID 66098431
1-(2-bromophenyl)sulfanyl-N-propylhex-5-en-2-amine
CID 66142536
1-(2-methylphenyl)-N-propyloct-7-en-3-amine
CID 105153242
1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66143217
1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66159440
1-cyclopentyl-3-(2-methylphenyl)sulfanyl-N-propylpropan-2-amine
CID 66096136
4-methyl-1-(2-methylphenyl)sulfanyl-N-propylpent-4-en-2-amine
CID 79185729
N-ethyl-1-(2-methylphenyl)sulfanylpent-4-en-2-amine
CID 66096345
1-(2-fluorophenyl)sulfanyl-N-methylhept-6-en-2-amine
CID 66054051
N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine
CID 66087975
1-(furan-2-yl)-3-(2-methylphenyl)sulfanyl-N-propylpropan-2-amine
CID 83175059

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine?
The IUPAC name of 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine (CID 66099075) is 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine.
What is the SMILES notation for 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine?
The canonical SMILES for 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine is C=CCCCC(CSc1ccccc1C)NCCC.
What is the InChIKey of 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine?
The InChIKey is ZCYOCLDTSZEFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-4-6-7-11-16(18-13-5-2)14-19-17-12-9-8-10-15(17)3/h4,8-10,12,16,18H,1,5-7,11,13-14H2,2-3H3.
What are the key properties of 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine?
1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine has a molecular weight of 277.48 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine is sourced from PubChem (CID 66099075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).