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

C17H16FNOS — CID 65325194

IUPAC3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CSc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNOS/c1-20-16-7-4-13(3-2-10-19)14(11-16)12-21-17-8-5-15(18)6-9-17/h4-9,11H,10,12,19H2,1H3
InChIKeyLECLXSOORNIMLH-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.44
Rot. Bonds4

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

3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 65325194) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine
PubChem CID65325194
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CSc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNOS/c1-20-16-7-4-13(3-2-10-19)14(11-16)12-21-17-8-5-15(18)6-9-17/h4-9,11H,10,12,19H2,1H3
InChIKeyLECLXSOORNIMLH-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.44
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-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine (CID 65325194) is 3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine is COc1ccc(C#CCN)c(CSc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is LECLXSOORNIMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-20-16-7-4-13(3-2-10-19)14(11-16)12-21-17-8-5-15(18)6-9-17/h4-9,11H,10,12,19H2,1H3.
What are the key properties of 3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine?
3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 301.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 65325194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).