1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one

C10H11ClOS2 — CID 130901080

IUPAC1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one
SMILESCSc1cc(S)cc(C(Cl)C(C)=O)c1
InChIInChI=1S/C10H11ClOS2/c1-6(12)10(11)7-3-8(13)5-9(4-7)14-2/h3-5,10,13H,1-2H3
InChIKeyAPLQFINNXRLNAQ-UHFFFAOYSA-N
MW246.78 g/mol
LogP3.57
Rot. Bonds3

About 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one

1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one (PubChem CID 130901080) has the molecular formula C10H11ClOS2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one
PubChem CID130901080
Molecular FormulaC10H11ClOS2
Molecular Weight246.78 g/mol
Exact Mass245.99
IUPAC Name1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one
SMILESCSc1cc(S)cc(C(Cl)C(C)=O)c1
InChIInChI=1S/C10H11ClOS2/c1-6(12)10(11)7-3-8(13)5-9(4-7)14-2/h3-5,10,13H,1-2H3
InChIKeyAPLQFINNXRLNAQ-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one (CID 130901080) is 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one is CSc1cc(S)cc(C(Cl)C(C)=O)c1.
What is the InChIKey of 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one?
The InChIKey is APLQFINNXRLNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS2/c1-6(12)10(11)7-3-8(13)5-9(4-7)14-2/h3-5,10,13H,1-2H3.
What are the key properties of 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one?
1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one has a molecular weight of 246.78 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(3-methylsulfanyl-5-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 130901080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).