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

C20H17ClO2S — CID 70234341

IUPAC2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H17ClO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyFBABLKCNWGTSTN-UHFFFAOYSA-N
MW356.87 g/mol
LogP5.86
Rot. Bonds4

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

2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 70234341) has the molecular formula C20H17ClO2S and a molecular weight of 356.87 g/mol. Its IUPAC name is 2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID70234341
Molecular FormulaC20H17ClO2S
Molecular Weight356.87 g/mol
Exact Mass356.06
IUPAC Name2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H17ClO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyFBABLKCNWGTSTN-UHFFFAOYSA-N
XLogP5.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid (CID 70234341) is 2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid is CSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is FBABLKCNWGTSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)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-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid?
2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 356.87 g/mol, XLogP of 5.86, 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-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 70234341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).