2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione

C12H11ClO2S — CID 2326870

IUPAC2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO2S/c13-8-4-6-9(7-5-8)16-12-10(14)2-1-3-11(12)15/h4-7,12H,1-3H2
InChIKeyXHZRRTQTEGCUDB-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.12
Rot. Bonds2

About 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione

2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione (PubChem CID 2326870) has the molecular formula C12H11ClO2S and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione
PubChem CID2326870
Molecular FormulaC12H11ClO2S
Molecular Weight254.74 g/mol
Exact Mass254.02
IUPAC Name2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO2S/c13-8-4-6-9(7-5-8)16-12-10(14)2-1-3-11(12)15/h4-7,12H,1-3H2
InChIKeyXHZRRTQTEGCUDB-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione?
The IUPAC name of 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione (CID 2326870) is 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione is O=C1CCCC(=O)C1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione?
The InChIKey is XHZRRTQTEGCUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2S/c13-8-4-6-9(7-5-8)16-12-10(14)2-1-3-11(12)15/h4-7,12H,1-3H2.
What are the key properties of 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione?
2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione has a molecular weight of 254.74 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylcyclohexane-1,3-dione is sourced from PubChem (CID 2326870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).