1-(5-sulfanylthiophen-3-yl)ethanone

C6H6OS2 — CID 139909699

IUPAC1-(5-sulfanylthiophen-3-yl)ethanone
SMILESCC(=O)c1csc(S)c1
InChIInChI=1S/C6H6OS2/c1-4(7)5-2-6(8)9-3-5/h2-3,8H,1H3
InChIKeyCHVDJGPGUWBGOY-UHFFFAOYSA-N
MW158.25 g/mol
LogP2.24
Rot. Bonds1

About 1-(5-sulfanylthiophen-3-yl)ethanone

1-(5-sulfanylthiophen-3-yl)ethanone (PubChem CID 139909699) has the molecular formula C6H6OS2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 1-(5-sulfanylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-sulfanylthiophen-3-yl)ethanone
PubChem CID139909699
Molecular FormulaC6H6OS2
Molecular Weight158.25 g/mol
Exact Mass157.99
IUPAC Name1-(5-sulfanylthiophen-3-yl)ethanone
SMILESCC(=O)c1csc(S)c1
InChIInChI=1S/C6H6OS2/c1-4(7)5-2-6(8)9-3-5/h2-3,8H,1H3
InChIKeyCHVDJGPGUWBGOY-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(methylamino)thiophen-3-yl]ethanone
CID 170236941
1-[3,4-bis(sulfanyl)phenyl]ethanone
CID 158371144
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
1-(4-acetylphenyl)ethanone;methane
CID 159515104
4-acetyl-N-(1-amino-2-methylpropan-2-yl)thiophene-2-carboxamide
CID 119521663
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
methyl 3-(4-acetylthiophen-2-yl)prop-2-enoate
CID 175475240
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
CID 22351834
4-(4-acetylthiophen-2-yl)benzonitrile
CID 134858028
1-[4-(4-acetylphenyl)tellanylphenyl]ethanone
CID 15685304
ethane;1-(4-iodophenyl)ethanone
CID 159760217

Frequently Asked Questions

What is the IUPAC name of 1-(5-sulfanylthiophen-3-yl)ethanone?
The IUPAC name of 1-(5-sulfanylthiophen-3-yl)ethanone (CID 139909699) is 1-(5-sulfanylthiophen-3-yl)ethanone.
What is the SMILES notation for 1-(5-sulfanylthiophen-3-yl)ethanone?
The canonical SMILES for 1-(5-sulfanylthiophen-3-yl)ethanone is CC(=O)c1csc(S)c1.
What is the InChIKey of 1-(5-sulfanylthiophen-3-yl)ethanone?
The InChIKey is CHVDJGPGUWBGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS2/c1-4(7)5-2-6(8)9-3-5/h2-3,8H,1H3.
What are the key properties of 1-(5-sulfanylthiophen-3-yl)ethanone?
1-(5-sulfanylthiophen-3-yl)ethanone has a molecular weight of 158.25 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-sulfanylthiophen-3-yl)ethanone is sourced from PubChem (CID 139909699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).