5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid

C12H10O2S2 — CID 21162518

IUPAC5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid
SMILESCc1cccc(Sc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C12H10O2S2/c1-8-3-2-4-9(7-8)15-11-6-5-10(16-11)12(13)14/h2-7H,1H3,(H,13,14)
InChIKeyBPJSGYTZWAVBBU-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.91
Rot. Bonds3

About 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid

5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid (PubChem CID 21162518) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid
PubChem CID21162518
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid
SMILESCc1cccc(Sc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C12H10O2S2/c1-8-3-2-4-9(7-8)15-11-6-5-10(16-11)12(13)14/h2-7H,1H3,(H,13,14)
InChIKeyBPJSGYTZWAVBBU-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxyphenyl)sulfanylthiophene-2-carboxylic acid
CID 21162525
5-(2-methoxyphenyl)sulfanylthiophene-2-carboxylic acid
CID 21162447
2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555200
3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
4-(3-methylphenyl)thiophene-3-carboxylic acid
CID 83234591
methyl-(3-methylphenyl)sulfanylcarbamic acid
CID 19991655
5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 63378225
[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
CID 138618908
thiophene-2,5-dicarboxylic acid;dihydrochloride
CID 68502106
3-methylbenzoic acid
CID 7418

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid (CID 21162518) is 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid is Cc1cccc(Sc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid?
The InChIKey is BPJSGYTZWAVBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c1-8-3-2-4-9(7-8)15-11-6-5-10(16-11)12(13)14/h2-7H,1H3,(H,13,14).
What are the key properties of 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid?
5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 21162518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).