3-(4-methoxybutylsulfanyl)benzoic acid

C12H16O3S — CID 104646831

IUPAC3-(4-methoxybutylsulfanyl)benzoic acid
SMILESCOCCCCSc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O3S/c1-15-7-2-3-8-16-11-6-4-5-10(9-11)12(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,13,14)
InChIKeyDOTPWOUETWQPMP-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.90
Rot. Bonds7

About 3-(4-methoxybutylsulfanyl)benzoic acid

3-(4-methoxybutylsulfanyl)benzoic acid (PubChem CID 104646831) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(4-methoxybutylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(4-methoxybutylsulfanyl)benzoic acid
PubChem CID104646831
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(4-methoxybutylsulfanyl)benzoic acid
SMILESCOCCCCSc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O3S/c1-15-7-2-3-8-16-11-6-4-5-10(9-11)12(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,13,14)
InChIKeyDOTPWOUETWQPMP-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
3-[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 18007747
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutylsulfanyl)benzoic acid?
The IUPAC name of 3-(4-methoxybutylsulfanyl)benzoic acid (CID 104646831) is 3-(4-methoxybutylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(4-methoxybutylsulfanyl)benzoic acid?
The canonical SMILES for 3-(4-methoxybutylsulfanyl)benzoic acid is COCCCCSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-methoxybutylsulfanyl)benzoic acid?
The InChIKey is DOTPWOUETWQPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-15-7-2-3-8-16-11-6-4-5-10(9-11)12(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,13,14).
What are the key properties of 3-(4-methoxybutylsulfanyl)benzoic acid?
3-(4-methoxybutylsulfanyl)benzoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutylsulfanyl)benzoic acid is sourced from PubChem (CID 104646831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).