sodium 1-(3-methyl-4-sulfanylphenyl)ethanone

C9H10NaOS+ — CID 22351836

IUPACsodium 1-(3-methyl-4-sulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(S)c(C)c1.[Na+]
InChIInChI=1S/C9H10OS.Na/c1-6-5-8(7(2)10)3-4-9(6)11;/h3-5,11H,1-2H3;/q;+1
InChIKeyMDVPHAGCZQLOFM-UHFFFAOYSA-N
MW189.23 g/mol
LogP-0.51
Rot. Bonds1

About sodium 1-(3-methyl-4-sulfanylphenyl)ethanone

sodium 1-(3-methyl-4-sulfanylphenyl)ethanone (PubChem CID 22351836) has the molecular formula C9H10NaOS+ and a molecular weight of 189.23 g/mol. Its IUPAC name is sodium 1-(3-methyl-4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Namesodium 1-(3-methyl-4-sulfanylphenyl)ethanone
PubChem CID22351836
Molecular FormulaC9H10NaOS+
Molecular Weight189.23 g/mol
Exact Mass189.03
IUPAC Namesodium 1-(3-methyl-4-sulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(S)c(C)c1.[Na+]
InChIInChI=1S/C9H10OS.Na/c1-6-5-8(7(2)10)3-4-9(6)11;/h3-5,11H,1-2H3;/q;+1
InChIKeyMDVPHAGCZQLOFM-UHFFFAOYSA-N
XLogP-0.51
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-bis(sulfanyl)phenyl]ethanone
CID 158371144
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
5-acetyl-2-sulfanylbenzonitrile
CID 22351660
5-acetyl-2-sulfanylbenzamide
CID 22351950
sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
CID 22351930
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
1-(3,8-dimethylazulen-5-yl)ethanone
CID 15109166

Frequently Asked Questions

What is the IUPAC name of sodium 1-(3-methyl-4-sulfanylphenyl)ethanone?
The IUPAC name of sodium 1-(3-methyl-4-sulfanylphenyl)ethanone (CID 22351836) is sodium 1-(3-methyl-4-sulfanylphenyl)ethanone.
What is the SMILES notation for sodium 1-(3-methyl-4-sulfanylphenyl)ethanone?
The canonical SMILES for sodium 1-(3-methyl-4-sulfanylphenyl)ethanone is CC(=O)c1ccc(S)c(C)c1.[Na+].
What is the InChIKey of sodium 1-(3-methyl-4-sulfanylphenyl)ethanone?
The InChIKey is MDVPHAGCZQLOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS.Na/c1-6-5-8(7(2)10)3-4-9(6)11;/h3-5,11H,1-2H3;/q;+1.
What are the key properties of sodium 1-(3-methyl-4-sulfanylphenyl)ethanone?
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone has a molecular weight of 189.23 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(3-methyl-4-sulfanylphenyl)ethanone is sourced from PubChem (CID 22351836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).