2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C23H23FO5S3 — CID 11983229

IUPAC2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCCSS(C)(=O)=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C23H23FO5S3/c1-15-20(12-16-4-7-18(8-5-16)31(2)26)19-9-6-17(24)13-22(19)21(15)14-23(25)29-10-11-30-32(3,27)28/h4-9,12-13H,10-11,14H2,1-3H3/b20-12-
InChIKeyBMEGXVWPAQZXBQ-NDENLUEZSA-N
MW494.63 g/mol
LogP4.52
Rot. Bonds8

About 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 11983229) has the molecular formula C23H23FO5S3 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID11983229
Molecular FormulaC23H23FO5S3
Molecular Weight494.63 g/mol
Exact Mass494.07
IUPAC Name2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCCSS(C)(=O)=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C23H23FO5S3/c1-15-20(12-16-4-7-18(8-5-16)31(2)26)19-9-6-17(24)13-22(19)21(15)14-23(25)29-10-11-30-32(3,27)28/h4-9,12-13H,10-11,14H2,1-3H3/b20-12-
InChIKeyBMEGXVWPAQZXBQ-NDENLUEZSA-N
XLogP4.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 11983229) is 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OCCSS(C)(=O)=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is BMEGXVWPAQZXBQ-NDENLUEZSA-N. The full InChI is InChI=1S/C23H23FO5S3/c1-15-20(12-16-4-7-18(8-5-16)31(2)26)19-9-6-17(24)13-22(19)21(15)14-23(25)29-10-11-30-32(3,27)28/h4-9,12-13H,10-11,14H2,1-3H3/b20-12-.
What are the key properties of 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 494.63 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylsulfanylethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 11983229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).