1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one

C10H11ClO2S — CID 13495347

IUPAC1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one
SMILESCc1ccc(S(=O)CC(=O)CCl)cc1
InChIInChI=1S/C10H11ClO2S/c1-8-2-4-10(5-3-8)14(13)7-9(12)6-11/h2-5H,6-7H2,1H3
InChIKeyWCOLNDRDNUGBHQ-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.91
Rot. Bonds4

About 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one

1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one (PubChem CID 13495347) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one.

Molecular Properties

Compound Name1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one
PubChem CID13495347
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one
SMILESCc1ccc(S(=O)CC(=O)CCl)cc1
InChIInChI=1S/C10H11ClO2S/c1-8-2-4-10(5-3-8)14(13)7-9(12)6-11/h2-5H,6-7H2,1H3
InChIKeyWCOLNDRDNUGBHQ-UHFFFAOYSA-N
XLogP1.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one?
The IUPAC name of 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one (CID 13495347) is 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one.
What is the SMILES notation for 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one?
The canonical SMILES for 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one is Cc1ccc(S(=O)CC(=O)CCl)cc1.
What is the InChIKey of 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one?
The InChIKey is WCOLNDRDNUGBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-8-2-4-10(5-3-8)14(13)7-9(12)6-11/h2-5H,6-7H2,1H3.
What are the key properties of 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one?
1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one has a molecular weight of 230.72 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one is sourced from PubChem (CID 13495347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).