3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one

C14H14OS2 — CID 574135

IUPAC3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one
SMILESCc1ccc(SCCC(=O)c2cccs2)cc1
InChIInChI=1S/C14H14OS2/c1-11-4-6-12(7-5-11)16-10-8-13(15)14-3-2-9-17-14/h2-7,9H,8,10H2,1H3
InChIKeyWNTOHBNVEGKGPN-UHFFFAOYSA-N
MW262.40 g/mol
LogP4.42
Rot. Bonds5

About 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one

3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one (PubChem CID 574135) has the molecular formula C14H14OS2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one
PubChem CID574135
Molecular FormulaC14H14OS2
Molecular Weight262.40 g/mol
Exact Mass262.05
IUPAC Name3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one
SMILESCc1ccc(SCCC(=O)c2cccs2)cc1
InChIInChI=1S/C14H14OS2/c1-11-4-6-12(7-5-11)16-10-8-13(15)14-3-2-9-17-14/h2-7,9H,8,10H2,1H3
InChIKeyWNTOHBNVEGKGPN-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one (CID 574135) is 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one is Cc1ccc(SCCC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one?
The InChIKey is WNTOHBNVEGKGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS2/c1-11-4-6-12(7-5-11)16-10-8-13(15)14-3-2-9-17-14/h2-7,9H,8,10H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one?
3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one has a molecular weight of 262.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 574135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).