2-(1-carboxybutylsulfanyl)benzoic acid

C12H14O4S — CID 71364453

IUPAC2-(1-carboxybutylsulfanyl)benzoic acid
SMILESCCCC(Sc1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C12H14O4S/c1-2-5-10(12(15)16)17-9-7-4-3-6-8(9)11(13)14/h3-4,6-7,10H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyJHCASAOHBACZSW-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.73
Rot. Bonds6

About 2-(1-carboxybutylsulfanyl)benzoic acid

2-(1-carboxybutylsulfanyl)benzoic acid (PubChem CID 71364453) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(1-carboxybutylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(1-carboxybutylsulfanyl)benzoic acid
PubChem CID71364453
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(1-carboxybutylsulfanyl)benzoic acid
SMILESCCCC(Sc1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C12H14O4S/c1-2-5-10(12(15)16)17-9-7-4-3-6-8(9)11(13)14/h3-4,6-7,10H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyJHCASAOHBACZSW-UHFFFAOYSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid
CID 40803024
2-(1-carboxybutyl)benzoic acid
CID 51041232
2-pyrimidin-2-ylsulfanylpentanoic acid
CID 83038269
2-quinazolin-4-ylsulfanylpentanoic acid
CID 83038001
2-(2-methylfuran-3-yl)sulfanylpentanoic acid
CID 107779094
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
CID 12716629
2-phenylsulfanylheptanoic acid
CID 57359587
2-(2,5-difluorophenyl)sulfanylpentanoic acid
CID 83037818
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 43089209
3-phenylsulfanylhexan-2-one
CID 11117277
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxybutylsulfanyl)benzoic acid?
The IUPAC name of 2-(1-carboxybutylsulfanyl)benzoic acid (CID 71364453) is 2-(1-carboxybutylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(1-carboxybutylsulfanyl)benzoic acid?
The canonical SMILES for 2-(1-carboxybutylsulfanyl)benzoic acid is CCCC(Sc1ccccc1C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxybutylsulfanyl)benzoic acid?
The InChIKey is JHCASAOHBACZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-2-5-10(12(15)16)17-9-7-4-3-6-8(9)11(13)14/h3-4,6-7,10H,2,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1-carboxybutylsulfanyl)benzoic acid?
2-(1-carboxybutylsulfanyl)benzoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxybutylsulfanyl)benzoic acid is sourced from PubChem (CID 71364453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).