1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine

C16H24ClNS — CID 66143217

IUPAC1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSc1ccc(Cl)cc1)NCCC
InChIInChI=1S/C16H24ClNS/c1-3-5-6-7-15(18-12-4-2)13-19-16-10-8-14(17)9-11-16/h3,8-11,15,18H,1,4-7,12-13H2,2H3
InChIKeyUSDOIOIVNITXCS-UHFFFAOYSA-N
MW297.90 g/mol
LogP5.16
Rot. Bonds10

About 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine

1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine (PubChem CID 66143217) has the molecular formula C16H24ClNS and a molecular weight of 297.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine
PubChem CID66143217
Molecular FormulaC16H24ClNS
Molecular Weight297.90 g/mol
Exact Mass297.13
IUPAC Name1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSc1ccc(Cl)cc1)NCCC
InChIInChI=1S/C16H24ClNS/c1-3-5-6-7-15(18-12-4-2)13-19-16-10-8-14(17)9-11-16/h3,8-11,15,18H,1,4-7,12-13H2,2H3
InChIKeyUSDOIOIVNITXCS-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.90
LogP ≤ 55.16
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-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66159440
1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66099075
1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine
CID 66144775
1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503
1-(4-chlorophenyl)sulfanyl-N-ethyl-6-methylheptan-2-amine
CID 83162227
1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66064735
6-methyl-1-(4-methylphenyl)sulfanyl-N-propylheptan-2-amine
CID 83160735
1-(3-chlorophenyl)sulfanyl-N-propylnonan-2-amine
CID 66146019
N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine
CID 66087975
1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine
CID 113374341
1-(4-chlorophenyl)sulfanyl-N-ethyl-5-methylhexan-2-amine
CID 66144962
1-(2-bromophenyl)sulfanyl-N-propylhex-5-en-2-amine
CID 66142536

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine (CID 66143217) is 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine is C=CCCCC(CSc1ccc(Cl)cc1)NCCC.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine?
The InChIKey is USDOIOIVNITXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNS/c1-3-5-6-7-15(18-12-4-2)13-19-16-10-8-14(17)9-11-16/h3,8-11,15,18H,1,4-7,12-13H2,2H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine?
1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine has a molecular weight of 297.90 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine is sourced from PubChem (CID 66143217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).