1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine

C15H20ClNS — CID 113374341

IUPAC1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine
SMILESC#CCCCC(CSc1ccc(Cl)cc1)NCC
InChIInChI=1S/C15H20ClNS/c1-3-5-6-7-14(17-4-2)12-18-15-10-8-13(16)9-11-15/h1,8-11,14,17H,4-7,12H2,2H3
InChIKeyQRFIGZDWQXLWKF-UHFFFAOYSA-N
MW281.85 g/mol
LogP4.21
Rot. Bonds8

About 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine

1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine (PubChem CID 113374341) has the molecular formula C15H20ClNS and a molecular weight of 281.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine
PubChem CID113374341
Molecular FormulaC15H20ClNS
Molecular Weight281.85 g/mol
Exact Mass281.10
IUPAC Name1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine
SMILESC#CCCCC(CSc1ccc(Cl)cc1)NCC
InChIInChI=1S/C15H20ClNS/c1-3-5-6-7-14(17-4-2)12-18-15-10-8-13(16)9-11-15/h1,8-11,14,17H,4-7,12H2,2H3
InChIKeyQRFIGZDWQXLWKF-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)sulfanyl-N-ethyl-6-methylheptan-2-amine
CID 83162227
1-(4-chlorophenyl)sulfanyl-N-ethyl-5-methylhexan-2-amine
CID 66144962
N-ethyl-1-phenylsulfanylhex-5-yn-2-amine
CID 65143383
1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine
CID 66144775
1-(4-bromophenyl)sulfanyl-N-ethylhexan-2-amine
CID 66054722
N-ethyl-1-(4-fluorophenyl)sulfanylpent-4-yn-2-amine
CID 66073273
1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine
CID 66054321
1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66143217
N-ethyl-1-(2-methylphenyl)sulfanylhex-5-yn-2-amine
CID 66096759
N-ethyl-5-methyl-1-(4-methylphenyl)sulfanylhexan-2-amine
CID 66066786
1-(4-chlorophenyl)sulfanyl-N-ethyl-3-pyridin-3-ylpropan-2-amine
CID 104736457
1-(4-bromothiophen-2-yl)-3-(4-chlorophenyl)sulfanyl-N-ethylpropan-2-amine
CID 66144182

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine (CID 113374341) is 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine is C#CCCCC(CSc1ccc(Cl)cc1)NCC.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine?
The InChIKey is QRFIGZDWQXLWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNS/c1-3-5-6-7-14(17-4-2)12-18-15-10-8-13(16)9-11-15/h1,8-11,14,17H,4-7,12H2,2H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine?
1-(4-chlorophenyl)sulfanyl-N-ethylhept-6-yn-2-amine has a molecular weight of 281.85 g/mol, XLogP of 4.21, 8 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-ethylhept-6-yn-2-amine is sourced from PubChem (CID 113374341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).