4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid

C13H18O3S — CID 107758014

IUPAC4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(SCCC(C)C)c1
InChIInChI=1S/C13H18O3S/c1-9(2)6-7-17-12-8-10(16-3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyHSQLPQDTXXBOGR-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.53
Rot. Bonds6

About 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid

4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid (PubChem CID 107758014) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
PubChem CID107758014
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(SCCC(C)C)c1
InChIInChI=1S/C13H18O3S/c1-9(2)6-7-17-12-8-10(16-3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyHSQLPQDTXXBOGR-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid
CID 81309040
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
CID 107758007
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
4-methoxy-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 81304692
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525
4-methoxy-2-(4-methylsulfanylphenoxy)benzoic acid
CID 81308953
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid?
The IUPAC name of 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid (CID 107758014) is 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid?
The canonical SMILES for 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid is COc1ccc(C(=O)O)c(SCCC(C)C)c1.
What is the InChIKey of 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid?
The InChIKey is HSQLPQDTXXBOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9(2)6-7-17-12-8-10(16-3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid?
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid has a molecular weight of 254.35 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid is sourced from PubChem (CID 107758014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).