[chloro(ethylsulfinyl)methyl]benzene

C9H11ClOS — CID 24972167

IUPAC[chloro(ethylsulfinyl)methyl]benzene
SMILESCCS(=O)C(Cl)c1ccccc1
InChIInChI=1S/C9H11ClOS/c1-2-12(11)9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyKYSMODCMOBTWNJ-UHFFFAOYSA-N
MW202.71 g/mol
LogP2.69
Rot. Bonds3

About [chloro(ethylsulfinyl)methyl]benzene

[chloro(ethylsulfinyl)methyl]benzene (PubChem CID 24972167) has the molecular formula C9H11ClOS and a molecular weight of 202.71 g/mol. Its IUPAC name is [chloro(ethylsulfinyl)methyl]benzene.

Molecular Properties

Compound Name[chloro(ethylsulfinyl)methyl]benzene
PubChem CID24972167
Molecular FormulaC9H11ClOS
Molecular Weight202.71 g/mol
Exact Mass202.02
IUPAC Name[chloro(ethylsulfinyl)methyl]benzene
SMILESCCS(=O)C(Cl)c1ccccc1
InChIInChI=1S/C9H11ClOS/c1-2-12(11)9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyKYSMODCMOBTWNJ-UHFFFAOYSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfinyl-N,3-dimethyl-1-phenylbutan-1-amine
CID 64650886
2-ethylsulfinyl-3-methyl-1-phenyl-N-propylbutan-1-amine
CID 64652134
2-phenylpropyl sulfite
CID 123803116
[[(R)-methylsulfinyl]-phenylmethyl]benzene
CID 124577636
N-benzhydryl-1-chloropropan-1-amine
CID 70410579
[(1R)-1-chloroethyl]benzene
CID 642190
1-[(R)-chloro(phenyl)methyl]-2-ethylbenzene
CID 124596651
dichloromethane;1-phenylpropan-1-ol
CID 175142848
diphenylmethanesulfinyl chloride
CID 140576973
bis(methylsulfinyl)methylbenzene
CID 173250906
N-benzhydryl-2-ethylsulfinylethanamine
CID 115971917
3-chloro-2-oxo-3-phenylpropane-1-sulfinic acid
CID 57131351

Frequently Asked Questions

What is the IUPAC name of [chloro(ethylsulfinyl)methyl]benzene?
The IUPAC name of [chloro(ethylsulfinyl)methyl]benzene (CID 24972167) is [chloro(ethylsulfinyl)methyl]benzene.
What is the SMILES notation for [chloro(ethylsulfinyl)methyl]benzene?
The canonical SMILES for [chloro(ethylsulfinyl)methyl]benzene is CCS(=O)C(Cl)c1ccccc1.
What is the InChIKey of [chloro(ethylsulfinyl)methyl]benzene?
The InChIKey is KYSMODCMOBTWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClOS/c1-2-12(11)9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of [chloro(ethylsulfinyl)methyl]benzene?
[chloro(ethylsulfinyl)methyl]benzene has a molecular weight of 202.71 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(ethylsulfinyl)methyl]benzene is sourced from PubChem (CID 24972167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).