2-(naphthalen-2-ylsulfanylmethyl)benzoic acid

C18H14O2S — CID 22683037

IUPAC2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc2ccccc2c1
InChIInChI=1S/C18H14O2S/c19-18(20)17-8-4-3-7-15(17)12-21-16-10-9-13-5-1-2-6-14(13)11-16/h1-11H,12H2,(H,19,20)
InChIKeyJCSCDZXDASADAW-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.83
Rot. Bonds4

About 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid

2-(naphthalen-2-ylsulfanylmethyl)benzoic acid (PubChem CID 22683037) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
PubChem CID22683037
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc2ccccc2c1
InChIInChI=1S/C18H14O2S/c19-18(20)17-8-4-3-7-15(17)12-21-16-10-9-13-5-1-2-6-14(13)11-16/h1-11H,12H2,(H,19,20)
InChIKeyJCSCDZXDASADAW-UHFFFAOYSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
CID 91016277
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 7571368
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
3-naphthalen-2-ylsulfanylphthalic acid
CID 18431433
naphthalene;phthalic acid
CID 158069637

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid (CID 22683037) is 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccccc1CSc1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is JCSCDZXDASADAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c19-18(20)17-8-4-3-7-15(17)12-21-16-10-9-13-5-1-2-6-14(13)11-16/h1-11H,12H2,(H,19,20).
What are the key properties of 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid?
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 294.38 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 22683037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).