3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid

C13H18O4S — CID 66103284

IUPAC3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
SMILESCC(CO)CSCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18O4S/c1-10(8-14)9-18-6-5-17-12-4-2-3-11(7-12)13(15)16/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyGFDVKHZHFQSUOI-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.13
Rot. Bonds8

About 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid

3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid (PubChem CID 66103284) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
PubChem CID66103284
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
SMILESCC(CO)CSCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18O4S/c1-10(8-14)9-18-6-5-17-12-4-2-3-11(7-12)13(15)16/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyGFDVKHZHFQSUOI-UHFFFAOYSA-N
XLogP2.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide
CID 66224722
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841
1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115881899
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid (CID 66103284) is 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid is CC(CO)CSCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid?
The InChIKey is GFDVKHZHFQSUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(8-14)9-18-6-5-17-12-4-2-3-11(7-12)13(15)16/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid?
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 66103284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).