5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid

C9H12O4S3 — CID 624460

IUPAC5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C9H12O4S3/c1-5(2)16(12,13)7-4-6(8(10)11)15-9(7)14-3/h4-5H,1-3H3,(H,10,11)
InChIKeyOATXOBSLQGHDOW-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.35
Rot. Bonds4

About 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid

5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid (PubChem CID 624460) has the molecular formula C9H12O4S3 and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid
PubChem CID624460
Molecular FormulaC9H12O4S3
Molecular Weight280.39 g/mol
Exact Mass279.99
IUPAC Name5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C9H12O4S3/c1-5(2)16(12,13)7-4-6(8(10)11)15-9(7)14-3/h4-5H,1-3H3,(H,10,11)
InChIKeyOATXOBSLQGHDOW-UHFFFAOYSA-N
XLogP2.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Thiophenecarboxylic acid
CID 10700
2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-
CID 3042286
5-(Methylsulfanyl)thiophene-2-carboxylic acid
CID 714372
4-(Aminosulfonyl)-5-methyl-3-thiophenecarboxylic acid
CID 139597506
5-Methanesulfonylthiophene-2-carboxylic acid
CID 2740497
2-Thiophenecarboxylic acid, 3-(chlorosulfonyl)-, methyl ester
CID 2736733
3-Chloro-4-(methylsulfonyl)thiophene-2-carboxylic acid
CID 2735776
5-(Chlorosulfonyl)thiophene-2-carboxylic acid
CID 12704282
Methyl 5-(5-methoxycarbonylthiophen-2-yl)sulfonylthiophene-2-carboxylate
CID 2251704
5-Methyl-2-(methylsulfonyl)thiophene-3-carboxylic acid
CID 678408
5-(Benzenesulfonyl)thiophene-2-carboxylic acid
CID 220257
3-(Allylsulfanyl)-2-thiophenecarboxylic acid
CID 2767041

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid (CID 624460) is 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid is CSc1sc(C(=O)O)cc1S(=O)(=O)C(C)C.
What is the InChIKey of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid?
The InChIKey is OATXOBSLQGHDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S3/c1-5(2)16(12,13)7-4-6(8(10)11)15-9(7)14-3/h4-5H,1-3H3,(H,10,11).
What are the key properties of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid?
5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 624460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).