4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid

C9H12O2S2 — CID 79149154

IUPAC4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
SMILESCC(C)CSc1csc(C(=O)O)c1
InChIInChI=1S/C9H12O2S2/c1-6(2)4-12-7-3-8(9(10)11)13-5-7/h3,5-6H,4H2,1-2H3,(H,10,11)
InChIKeyOIXBNKPIUFXZKU-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.19
Rot. Bonds4

About 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid

4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 79149154) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
PubChem CID79149154
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
SMILESCC(C)CSc1csc(C(=O)O)c1
InChIInChI=1S/C9H12O2S2/c1-6(2)4-12-7-3-8(9(10)11)13-5-7/h3,5-6H,4H2,1-2H3,(H,10,11)
InChIKeyOIXBNKPIUFXZKU-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 82927723
4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 79149069
4-prop-2-ynylsulfanylthiophene-2-carboxylic acid
CID 79150083
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518
4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140151
4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79132461
4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150188
4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150186
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
4-[1-(dimethylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79140339
4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid
CID 79149428
4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid
CID 79140517

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid (CID 79149154) is 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid is CC(C)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is OIXBNKPIUFXZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-6(2)4-12-7-3-8(9(10)11)13-5-7/h3,5-6H,4H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 216.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79149154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).