2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid

C18H14O2S — CID 81285230

IUPAC2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
SMILESCc1cc(Sc2ccc3ccccc3c2)ccc1C(=O)O
InChIInChI=1S/C18H14O2S/c1-12-10-15(8-9-17(12)18(19)20)21-16-7-6-13-4-2-3-5-14(13)11-16/h2-11H,1H3,(H,19,20)
InChIKeyKJSJASOEQOUKIJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP5.00
Rot. Bonds3

About 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid

2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid (PubChem CID 81285230) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
PubChem CID81285230
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
SMILESCc1cc(Sc2ccc3ccccc3c2)ccc1C(=O)O
InChIInChI=1S/C18H14O2S/c1-12-10-15(8-9-17(12)18(19)20)21-16-7-6-13-4-2-3-5-14(13)11-16/h2-11H,1H3,(H,19,20)
InChIKeyKJSJASOEQOUKIJ-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid (CID 81285230) is 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid is Cc1cc(Sc2ccc3ccccc3c2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid?
The InChIKey is KJSJASOEQOUKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c1-12-10-15(8-9-17(12)18(19)20)21-16-7-6-13-4-2-3-5-14(13)11-16/h2-11H,1H3,(H,19,20).
What are the key properties of 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid?
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid has a molecular weight of 294.38 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 81285230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).