1-(2-chloro-5-methylsulfinylphenyl)ethanone

C9H9ClO2S — CID 23464958

IUPAC1-(2-chloro-5-methylsulfinylphenyl)ethanone
SMILESCC(=O)c1cc(S(C)=O)ccc1Cl
InChIInChI=1S/C9H9ClO2S/c1-6(11)8-5-7(13(2)12)3-4-9(8)10/h3-5H,1-2H3
InChIKeyYJTJWAFXWHFKMN-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.28
Rot. Bonds2

About 1-(2-chloro-5-methylsulfinylphenyl)ethanone

1-(2-chloro-5-methylsulfinylphenyl)ethanone (PubChem CID 23464958) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfinylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfinylphenyl)ethanone
PubChem CID23464958
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name1-(2-chloro-5-methylsulfinylphenyl)ethanone
SMILESCC(=O)c1cc(S(C)=O)ccc1Cl
InChIInChI=1S/C9H9ClO2S/c1-6(11)8-5-7(13(2)12)3-4-9(8)10/h3-5H,1-2H3
InChIKeyYJTJWAFXWHFKMN-UHFFFAOYSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
2-chloro-1-fluoro-4-methylsulfinylbenzene
CID 130622435
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
(3-acetyl-4-chlorophenyl) thiohypochlorite
CID 143610693
methyl 2-methoxy-5-methylsulfinylbenzoate
CID 18464431
3,4-dichloro-2-methylsulfinylbenzoyl chloride
CID 174353763
1-(3-chloronaphthalen-2-yl)ethanone
CID 131563737
1-(2-chloro-5-fluoro-4-hydroxyphenyl)ethanone
CID 171003348
3-carboxy-4-chlorobenzenesulfinate
CID 59706466
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
1-(2-chloro-5-methylphenyl)ethanone;cyclopropanecarbonitrile
CID 145234656

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfinylphenyl)ethanone?
The IUPAC name of 1-(2-chloro-5-methylsulfinylphenyl)ethanone (CID 23464958) is 1-(2-chloro-5-methylsulfinylphenyl)ethanone.
What is the SMILES notation for 1-(2-chloro-5-methylsulfinylphenyl)ethanone?
The canonical SMILES for 1-(2-chloro-5-methylsulfinylphenyl)ethanone is CC(=O)c1cc(S(C)=O)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-methylsulfinylphenyl)ethanone?
The InChIKey is YJTJWAFXWHFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-6(11)8-5-7(13(2)12)3-4-9(8)10/h3-5H,1-2H3.
What are the key properties of 1-(2-chloro-5-methylsulfinylphenyl)ethanone?
1-(2-chloro-5-methylsulfinylphenyl)ethanone has a molecular weight of 216.69 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfinylphenyl)ethanone is sourced from PubChem (CID 23464958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).