2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid

C20H24O2S — CID 155672864

IUPAC2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid
SMILESCC(=CCCCCCCSc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C20H24O2S/c1-16(20(21)22)9-5-3-2-4-8-14-23-19-13-12-17-10-6-7-11-18(17)15-19/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,21,22)
InChIKeyGDWJWCHFQIIHEX-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.91
Rot. Bonds9

About 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid

2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid (PubChem CID 155672864) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid.

Molecular Properties

Compound Name2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid
PubChem CID155672864
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid
SMILESCC(=CCCCCCCSc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C20H24O2S/c1-16(20(21)22)9-5-3-2-4-8-14-23-19-13-12-17-10-6-7-11-18(17)15-19/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,21,22)
InChIKeyGDWJWCHFQIIHEX-UHFFFAOYSA-N
XLogP5.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid?
The IUPAC name of 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid (CID 155672864) is 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid.
What is the SMILES notation for 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid?
The canonical SMILES for 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid is CC(=CCCCCCCSc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid?
The InChIKey is GDWJWCHFQIIHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-16(20(21)22)9-5-3-2-4-8-14-23-19-13-12-17-10-6-7-11-18(17)15-19/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,21,22).
What are the key properties of 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid?
2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid has a molecular weight of 328.48 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid is sourced from PubChem (CID 155672864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).