1-[4-(thian-3-yl)phenyl]ethanone

C13H16OS — CID 105476773

IUPAC1-[4-(thian-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCCSC2)cc1
InChIInChI=1S/C13H16OS/c1-10(14)11-4-6-12(7-5-11)13-3-2-8-15-9-13/h4-7,13H,2-3,8-9H2,1H3
InChIKeyICXCPQQOBKGPFM-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.50
Rot. Bonds2

About 1-[4-(thian-3-yl)phenyl]ethanone

1-[4-(thian-3-yl)phenyl]ethanone (PubChem CID 105476773) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-[4-(thian-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(thian-3-yl)phenyl]ethanone
PubChem CID105476773
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-[4-(thian-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCCSC2)cc1
InChIInChI=1S/C13H16OS/c1-10(14)11-4-6-12(7-5-11)13-3-2-8-15-9-13/h4-7,13H,2-3,8-9H2,1H3
InChIKeyICXCPQQOBKGPFM-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(thian-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(thian-3-yl)phenyl]ethanone (CID 105476773) is 1-[4-(thian-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(thian-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(thian-3-yl)phenyl]ethanone is CC(=O)c1ccc(C2CCCSC2)cc1.
What is the InChIKey of 1-[4-(thian-3-yl)phenyl]ethanone?
The InChIKey is ICXCPQQOBKGPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-10(14)11-4-6-12(7-5-11)13-3-2-8-15-9-13/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 1-[4-(thian-3-yl)phenyl]ethanone?
1-[4-(thian-3-yl)phenyl]ethanone has a molecular weight of 220.34 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thian-3-yl)phenyl]ethanone is sourced from PubChem (CID 105476773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).