1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine

C14H18ClNS — CID 66144775

IUPAC1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine
SMILESC#CCC(CSc1ccc(Cl)cc1)NCCC
InChIInChI=1S/C14H18ClNS/c1-3-5-13(16-10-4-2)11-17-14-8-6-12(15)7-9-14/h1,6-9,13,16H,4-5,10-11H2,2H3
InChIKeyGKAYIRWHZYFLJN-UHFFFAOYSA-N
MW267.82 g/mol
LogP3.82
Rot. Bonds7

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

1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine (PubChem CID 66144775) has the molecular formula C14H18ClNS and a molecular weight of 267.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine
PubChem CID66144775
Molecular FormulaC14H18ClNS
Molecular Weight267.82 g/mol
Exact Mass267.08
IUPAC Name1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine
SMILESC#CCC(CSc1ccc(Cl)cc1)NCCC
InChIInChI=1S/C14H18ClNS/c1-3-5-13(16-10-4-2)11-17-14-8-6-12(15)7-9-14/h1,6-9,13,16H,4-5,10-11H2,2H3
InChIKeyGKAYIRWHZYFLJN-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine (CID 66144775) is 1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine is C#CCC(CSc1ccc(Cl)cc1)NCCC.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine?
The InChIKey is GKAYIRWHZYFLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNS/c1-3-5-13(16-10-4-2)11-17-14-8-6-12(15)7-9-14/h1,6-9,13,16H,4-5,10-11H2,2H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine?
1-(4-chlorophenyl)sulfanyl-N-propylpent-4-yn-2-amine has a molecular weight of 267.82 g/mol, XLogP of 3.82, 7 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-propylpent-4-yn-2-amine is sourced from PubChem (CID 66144775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).