2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione

C16H17ClO4S3 — CID 11047768

IUPAC2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione
SMILESCSC(SC)=C(C(=O)c1ccc(S(C)(=O)=O)cc1Cl)C(=O)C1CC1
InChIInChI=1S/C16H17ClO4S3/c1-22-16(23-2)13(14(18)9-4-5-9)15(19)11-7-6-10(8-12(11)17)24(3,20)21/h6-9H,4-5H2,1-3H3
InChIKeyURPBWPXXMMTHKB-UHFFFAOYSA-N
MW404.96 g/mol
LogP3.84
Rot. Bonds7

About 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione

2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione (PubChem CID 11047768) has the molecular formula C16H17ClO4S3 and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione
PubChem CID11047768
Molecular FormulaC16H17ClO4S3
Molecular Weight404.96 g/mol
Exact Mass404.00
IUPAC Name2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione
SMILESCSC(SC)=C(C(=O)c1ccc(S(C)(=O)=O)cc1Cl)C(=O)C1CC1
InChIInChI=1S/C16H17ClO4S3/c1-22-16(23-2)13(14(18)9-4-5-9)15(19)11-7-6-10(8-12(11)17)24(3,20)21/h6-9H,4-5H2,1-3H3
InChIKeyURPBWPXXMMTHKB-UHFFFAOYSA-N
XLogP3.84
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione (CID 11047768) is 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione is CSC(SC)=C(C(=O)c1ccc(S(C)(=O)=O)cc1Cl)C(=O)C1CC1.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione?
The InChIKey is URPBWPXXMMTHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4S3/c1-22-16(23-2)13(14(18)9-4-5-9)15(19)11-7-6-10(8-12(11)17)24(3,20)21/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione?
2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione has a molecular weight of 404.96 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]-1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione is sourced from PubChem (CID 11047768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).