2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid

C11H14O4S — CID 63929597

IUPAC2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
SMILESCOCC(O)CSc1ccccc1C(=O)O
InChIInChI=1S/C11H14O4S/c1-15-6-8(12)7-16-10-5-3-2-4-9(10)11(13)14/h2-5,8,12H,6-7H2,1H3,(H,13,14)
InChIKeyWNWBYSRLOJGZMS-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.48
Rot. Bonds6

About 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid

2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid (PubChem CID 63929597) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
PubChem CID63929597
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
SMILESCOCC(O)CSc1ccccc1C(=O)O
InChIInChI=1S/C11H14O4S/c1-15-6-8(12)7-16-10-5-3-2-4-9(10)11(13)14/h2-5,8,12H,6-7H2,1H3,(H,13,14)
InChIKeyWNWBYSRLOJGZMS-UHFFFAOYSA-N
XLogP1.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
CID 11472217
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
CID 43311833
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
CID 106988349
1-(2-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992356
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid
CID 104601486
1-(2-fluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992357
4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262244
1-methoxypropane;phthalic acid
CID 174535712

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid (CID 63929597) is 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid is COCC(O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid?
The InChIKey is WNWBYSRLOJGZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-15-6-8(12)7-16-10-5-3-2-4-9(10)11(13)14/h2-5,8,12H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid?
2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid is sourced from PubChem (CID 63929597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).