1-(3,4-dimethylphenyl)-2-sulfanylethanone

C10H12OS — CID 82125292

IUPAC1-(3,4-dimethylphenyl)-2-sulfanylethanone
SMILESCc1ccc(C(=O)CS)cc1C
InChIInChI=1S/C10H12OS/c1-7-3-4-9(5-8(7)2)10(11)6-12/h3-5,12H,6H2,1-2H3
InChIKeyBWZOATSHHLDRJK-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.42
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-2-sulfanylethanone

1-(3,4-dimethylphenyl)-2-sulfanylethanone (PubChem CID 82125292) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-sulfanylethanone
PubChem CID82125292
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-(3,4-dimethylphenyl)-2-sulfanylethanone
SMILESCc1ccc(C(=O)CS)cc1C
InChIInChI=1S/C10H12OS/c1-7-3-4-9(5-8(7)2)10(11)6-12/h3-5,12H,6H2,1-2H3
InChIKeyBWZOATSHHLDRJK-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.42
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-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
1-(3,4-dimethylphenyl)-2-(ethylamino)ethanone
CID 82101255
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
2-[2-(dimethylamino)ethyl-methylamino]-1-(3,4-dimethylphenyl)ethanone
CID 63701272

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-sulfanylethanone (CID 82125292) is 1-(3,4-dimethylphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-sulfanylethanone is Cc1ccc(C(=O)CS)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-sulfanylethanone?
The InChIKey is BWZOATSHHLDRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-7-3-4-9(5-8(7)2)10(11)6-12/h3-5,12H,6H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-sulfanylethanone?
1-(3,4-dimethylphenyl)-2-sulfanylethanone has a molecular weight of 180.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-sulfanylethanone is sourced from PubChem (CID 82125292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).