1-[3,4-bis(sulfanyl)phenyl]ethanone

C8H8OS2 — CID 158371144

IUPAC1-[3,4-bis(sulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S)c(S)c1
InChIInChI=1S/C8H8OS2/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
InChIKeyYUNLPIDSJSCNPC-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.47
Rot. Bonds1

About 1-[3,4-bis(sulfanyl)phenyl]ethanone

1-[3,4-bis(sulfanyl)phenyl]ethanone (PubChem CID 158371144) has the molecular formula C8H8OS2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-[3,4-bis(sulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4-bis(sulfanyl)phenyl]ethanone
PubChem CID158371144
Molecular FormulaC8H8OS2
Molecular Weight184.28 g/mol
Exact Mass184.00
IUPAC Name1-[3,4-bis(sulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S)c(S)c1
InChIInChI=1S/C8H8OS2/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
InChIKeyYUNLPIDSJSCNPC-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
3,4-bis(sulfanyl)benzoic acid
CID 46916122
5-acetyl-2-sulfanylbenzonitrile
CID 22351660
5-acetyl-2-sulfanylbenzamide
CID 22351950
sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
CID 22351930
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
1-(4-acetylphenyl)ethanone;methane
CID 159515104
(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate
CID 54237653
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
1-(7-acetylanthracen-2-yl)ethanone
CID 139364083
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
CID 19935487

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(sulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3,4-bis(sulfanyl)phenyl]ethanone (CID 158371144) is 1-[3,4-bis(sulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3,4-bis(sulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3,4-bis(sulfanyl)phenyl]ethanone is CC(=O)c1ccc(S)c(S)c1.
What is the InChIKey of 1-[3,4-bis(sulfanyl)phenyl]ethanone?
The InChIKey is YUNLPIDSJSCNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS2/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3.
What are the key properties of 1-[3,4-bis(sulfanyl)phenyl]ethanone?
1-[3,4-bis(sulfanyl)phenyl]ethanone has a molecular weight of 184.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(sulfanyl)phenyl]ethanone is sourced from PubChem (CID 158371144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).