2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

C20H17ClO3S — CID 54424091

IUPAC2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(Cl)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C20H17ClO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyWCVWGWKLLJWQPH-UHFFFAOYSA-N
MW372.87 g/mol
LogP4.88
Rot. Bonds4

About 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 54424091) has the molecular formula C20H17ClO3S and a molecular weight of 372.87 g/mol. Its IUPAC name is 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID54424091
Molecular FormulaC20H17ClO3S
Molecular Weight372.87 g/mol
Exact Mass372.06
IUPAC Name2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(Cl)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C20H17ClO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyWCVWGWKLLJWQPH-UHFFFAOYSA-N
XLogP4.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
CID 70234341
calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride
CID 173461765
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 10215739
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
CID 174051324
CID 174051324
2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 10172985
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714
2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 71965326
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid (CID 54424091) is 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(Cl)ccc2C1=Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is WCVWGWKLLJWQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 372.87 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 54424091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).