ethylsulfinyl-(4-methylphenyl)methanone

C10H12O2S — CID 87155266

IUPACethylsulfinyl-(4-methylphenyl)methanone
SMILESCCS(=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12O2S/c1-3-13(12)10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyBTOYVGVUSHYMBE-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.90
Rot. Bonds2

About ethylsulfinyl-(4-methylphenyl)methanone

ethylsulfinyl-(4-methylphenyl)methanone (PubChem CID 87155266) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is ethylsulfinyl-(4-methylphenyl)methanone.

Molecular Properties

Compound Nameethylsulfinyl-(4-methylphenyl)methanone
PubChem CID87155266
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Nameethylsulfinyl-(4-methylphenyl)methanone
SMILESCCS(=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12O2S/c1-3-13(12)10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyBTOYVGVUSHYMBE-UHFFFAOYSA-N
XLogP1.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-oxomethanesulfinamide
CID 141014257
alumane;4-methylbenzoic acid
CID 173230362
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
2-butan-2-ylsulfinyl-1-(4-methylphenyl)propan-1-one
CID 64641066
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
S-ethyl 4-methylbenzenecarbothioate
CID 11182981
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
CID 158355468
CID 158355468

Frequently Asked Questions

What is the IUPAC name of ethylsulfinyl-(4-methylphenyl)methanone?
The IUPAC name of ethylsulfinyl-(4-methylphenyl)methanone (CID 87155266) is ethylsulfinyl-(4-methylphenyl)methanone.
What is the SMILES notation for ethylsulfinyl-(4-methylphenyl)methanone?
The canonical SMILES for ethylsulfinyl-(4-methylphenyl)methanone is CCS(=O)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethylsulfinyl-(4-methylphenyl)methanone?
The InChIKey is BTOYVGVUSHYMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-3-13(12)10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethylsulfinyl-(4-methylphenyl)methanone?
ethylsulfinyl-(4-methylphenyl)methanone has a molecular weight of 196.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfinyl-(4-methylphenyl)methanone is sourced from PubChem (CID 87155266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).