3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid

C9H12O4S — CID 171877069

IUPAC3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
SMILESCc1ccsc1C(O)C(O)CC(=O)O
InChIInChI=1S/C9H12O4S/c1-5-2-3-14-9(5)8(13)6(10)4-7(11)12/h2-3,6,8,10,13H,4H2,1H3,(H,11,12)
InChIKeyWHZDQFLHPSUJFD-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.93
Rot. Bonds4

About 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid

3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid (PubChem CID 171877069) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
PubChem CID171877069
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
SMILESCc1ccsc1C(O)C(O)CC(=O)O
InChIInChI=1S/C9H12O4S/c1-5-2-3-14-9(5)8(13)6(10)4-7(11)12/h2-3,6,8,10,13H,4H2,1H3,(H,11,12)
InChIKeyWHZDQFLHPSUJFD-UHFFFAOYSA-N
XLogP0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-3-(3-methylthiophen-2-yl)propanoic acid
CID 64526594
3-amino-3-(3-methylthiophen-2-yl)propanamide
CID 43147956
1-amino-1-(3-methylthiophen-2-yl)butan-2-ol
CID 130144766
2-bromo-1-(3-methylthiophen-2-yl)propan-1-ol
CID 116863428
2-(3-methylthiophen-2-yl)butanoic acid
CID 79991313
4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
CID 171878860
2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid
CID 116942752
2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol
CID 83929127
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate
CID 4654193
3-amino-2-(4-methylphenyl)-1-(3-methylthiophen-2-yl)propan-1-ol
CID 65187789
3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115241731

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid (CID 171877069) is 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid is Cc1ccsc1C(O)C(O)CC(=O)O.
What is the InChIKey of 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid?
The InChIKey is WHZDQFLHPSUJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-5-2-3-14-9(5)8(13)6(10)4-7(11)12/h2-3,6,8,10,13H,4H2,1H3,(H,11,12).
What are the key properties of 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid?
3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid has a molecular weight of 216.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 171877069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).