3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine

C17H16ClNOS — CID 65325725

IUPAC3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CSc2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClNOS/c1-20-16-8-7-13(4-3-9-19)14(10-16)12-21-17-6-2-5-15(18)11-17/h2,5-8,10-11H,9,12,19H2,1H3
InChIKeyLYSHYOIIKPALNN-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.95
Rot. Bonds4

About 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine

3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 65325725) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine
PubChem CID65325725
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CSc2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClNOS/c1-20-16-8-7-13(4-3-9-19)14(10-16)12-21-17-6-2-5-15(18)11-17/h2,5-8,10-11H,9,12,19H2,1H3
InChIKeyLYSHYOIIKPALNN-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine (CID 65325725) is 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine is COc1ccc(C#CCN)c(CSc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is LYSHYOIIKPALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-20-16-8-7-13(4-3-9-19)14(10-16)12-21-17-6-2-5-15(18)11-17/h2,5-8,10-11H,9,12,19H2,1H3.
What are the key properties of 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine?
3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 317.84 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 65325725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).