4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid

C13H10Cl2O3S2 — CID 80728325

IUPAC4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CS(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2O3S2/c1-7-8(4-12(19-7)13(16)17)6-20(18)9-2-3-10(14)11(15)5-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeySOLJTBONSJYPAP-UHFFFAOYSA-N
MW349.26 g/mol
LogP4.37
Rot. Bonds4

About 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid

4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80728325) has the molecular formula C13H10Cl2O3S2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80728325
Molecular FormulaC13H10Cl2O3S2
Molecular Weight349.26 g/mol
Exact Mass347.94
IUPAC Name4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CS(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2O3S2/c1-7-8(4-12(19-7)13(16)17)6-20(18)9-2-3-10(14)11(15)5-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeySOLJTBONSJYPAP-UHFFFAOYSA-N
XLogP4.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80727831
methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
CID 82956938
5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid
CID 80728077
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747
5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid
CID 78943773
2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
CID 113371867
5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 103049333
4-(ethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 80730360
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 113318087
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid (CID 80728325) is 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CS(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is SOLJTBONSJYPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3S2/c1-7-8(4-12(19-7)13(16)17)6-20(18)9-2-3-10(14)11(15)5-9/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid?
4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 349.26 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80728325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).