1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione

C13H13ClO2S — CID 15906649

IUPAC1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione
SMILESCSc1cc(Cl)ccc1C(=O)CC(=O)C1CC1
InChIInChI=1S/C13H13ClO2S/c1-17-13-6-9(14)4-5-10(13)12(16)7-11(15)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyVICYTXORQSMLNE-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione

1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione (PubChem CID 15906649) has the molecular formula C13H13ClO2S and a molecular weight of 268.76 g/mol. Its IUPAC name is 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione
PubChem CID15906649
Molecular FormulaC13H13ClO2S
Molecular Weight268.76 g/mol
Exact Mass268.03
IUPAC Name1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione
SMILESCSc1cc(Cl)ccc1C(=O)CC(=O)C1CC1
InChIInChI=1S/C13H13ClO2S/c1-17-13-6-9(14)4-5-10(13)12(16)7-11(15)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyVICYTXORQSMLNE-UHFFFAOYSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.61
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 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione?
The IUPAC name of 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione (CID 15906649) is 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione.
What is the SMILES notation for 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione?
The canonical SMILES for 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione is CSc1cc(Cl)ccc1C(=O)CC(=O)C1CC1.
What is the InChIKey of 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione?
The InChIKey is VICYTXORQSMLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c1-17-13-6-9(14)4-5-10(13)12(16)7-11(15)8-2-3-8/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione?
1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione has a molecular weight of 268.76 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylsulfanylphenyl)-3-cyclopropylpropane-1,3-dione is sourced from PubChem (CID 15906649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).