4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid

C16H13NO2S — CID 81294256

IUPAC4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid
SMILESCc1cc(Sc2cc3ccccc3[nH]2)ccc1C(=O)O
InChIInChI=1S/C16H13NO2S/c1-10-8-12(6-7-13(10)16(18)19)20-15-9-11-4-2-3-5-14(11)17-15/h2-9,17H,1H3,(H,18,19)
InChIKeyGGWSQQQDYTVLPQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.33
Rot. Bonds3

About 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid

4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid (PubChem CID 81294256) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid
PubChem CID81294256
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid
SMILESCc1cc(Sc2cc3ccccc3[nH]2)ccc1C(=O)O
InChIInChI=1S/C16H13NO2S/c1-10-8-12(6-7-13(10)16(18)19)20-15-9-11-4-2-3-5-14(11)17-15/h2-9,17H,1H3,(H,18,19)
InChIKeyGGWSQQQDYTVLPQ-UHFFFAOYSA-N
XLogP4.33
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
2-(4-tert-butylphenyl)sulfanyl-1H-indole
CID 151946876
5-chloro-2-(1H-indol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114920158
3-chloro-2-(1H-indol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063811
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
1-[2-(1H-indol-2-ylsulfanyl)phenyl]propan-1-one
CID 115994771
[6-(1H-indol-2-ylsulfanyl)-5-methyl-3-pyridinyl]methanol
CID 80651696
1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
CID 82971388
1-[2-(1H-indol-2-ylsulfanyl)-3-pyridinyl]ethanone
CID 114055727
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 81293892
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid?
The IUPAC name of 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid (CID 81294256) is 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid?
The canonical SMILES for 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid is Cc1cc(Sc2cc3ccccc3[nH]2)ccc1C(=O)O.
What is the InChIKey of 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid?
The InChIKey is GGWSQQQDYTVLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-8-12(6-7-13(10)16(18)19)20-15-9-11-4-2-3-5-14(11)17-15/h2-9,17H,1H3,(H,18,19).
What are the key properties of 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid?
4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-2-ylsulfanyl)-2-methylbenzoic acid is sourced from PubChem (CID 81294256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).