1-[3,5-bis(sulfanyl)phenyl]propan-1-one

C9H10OS2 — CID 118852624

IUPAC1-[3,5-bis(sulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(S)cc(S)c1
InChIInChI=1S/C9H10OS2/c1-2-9(10)6-3-7(11)5-8(12)4-6/h3-5,11-12H,2H2,1H3
InChIKeySIXHWDCJDLTKPF-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.86
Rot. Bonds2

About 1-[3,5-bis(sulfanyl)phenyl]propan-1-one

1-[3,5-bis(sulfanyl)phenyl]propan-1-one (PubChem CID 118852624) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-[3,5-bis(sulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(sulfanyl)phenyl]propan-1-one
PubChem CID118852624
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Name1-[3,5-bis(sulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(S)cc(S)c1
InChIInChI=1S/C9H10OS2/c1-2-9(10)6-3-7(11)5-8(12)4-6/h3-5,11-12H,2H2,1H3
InChIKeySIXHWDCJDLTKPF-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(sulfanyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-sulfanyl-3-pyridinyl)propan-1-one
CID 143328134
6-hydroxy-4-propanoyl-1H-pyridin-2-one
CID 89330875
1-(3-ethyl-4-sulfanylphenyl)propan-1-one
CID 130877181
1-[3,5-bis(methylamino)phenyl]propan-1-one
CID 59059856
1-(4-bromo-3,5-dimethylphenyl)propan-1-one
CID 114329578
3,5-bis(sulfanyl)benzamide
CID 22988615
1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one
CID 142032122
1-(4-hydroxy-3,5-dipropylphenyl)propan-1-one
CID 11310872
1-(3-amino-5-methylphenyl)propan-1-one
CID 123760774
1-phenyl(111C)propan-1-one
CID 11159350
4-propanoylphthalaldehyde
CID 118847024
1-(3,5-difluoro-4-methoxyphenyl)propan-1-one
CID 2737020

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(sulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[3,5-bis(sulfanyl)phenyl]propan-1-one (CID 118852624) is 1-[3,5-bis(sulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3,5-bis(sulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3,5-bis(sulfanyl)phenyl]propan-1-one is CCC(=O)c1cc(S)cc(S)c1.
What is the InChIKey of 1-[3,5-bis(sulfanyl)phenyl]propan-1-one?
The InChIKey is SIXHWDCJDLTKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-2-9(10)6-3-7(11)5-8(12)4-6/h3-5,11-12H,2H2,1H3.
What are the key properties of 1-[3,5-bis(sulfanyl)phenyl]propan-1-one?
1-[3,5-bis(sulfanyl)phenyl]propan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(sulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 118852624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).