4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid

C13H16O4S — CID 138533167

IUPAC4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
SMILESCC(C)CC(Sc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H16O4S/c1-8(2)7-11(13(16)17)18-10-5-3-9(4-6-10)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySNQJRBZQLXUQIV-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.98
Rot. Bonds6

About 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid

4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid (PubChem CID 138533167) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
PubChem CID138533167
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
SMILESCC(C)CC(Sc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H16O4S/c1-8(2)7-11(13(16)17)18-10-5-3-9(4-6-10)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySNQJRBZQLXUQIV-UHFFFAOYSA-N
XLogP2.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21236602
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4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
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4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
2-(4-tert-butylphenyl)sulfanyl-3-hydroxypropanoic acid
CID 60861617
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
ethane-1,1-diol;terephthalic acid
CID 68971815
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
CID 2876441
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid
CID 23970288

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid?
The IUPAC name of 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid (CID 138533167) is 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid is CC(C)CC(Sc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid?
The InChIKey is SNQJRBZQLXUQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-8(2)7-11(13(16)17)18-10-5-3-9(4-6-10)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid?
4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid is sourced from PubChem (CID 138533167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).