3-benzylsulfanyl-2-methoxypropanoic acid

C11H14O3S — CID 19767847

IUPAC3-benzylsulfanyl-2-methoxypropanoic acid
SMILESCOC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O3S/c1-14-10(11(12)13)8-15-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)
InChIKeyVERFKOHHFSSPRS-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.02
Rot. Bonds6

About 3-benzylsulfanyl-2-methoxypropanoic acid

3-benzylsulfanyl-2-methoxypropanoic acid (PubChem CID 19767847) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-2-methoxypropanoic acid
PubChem CID19767847
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-benzylsulfanyl-2-methoxypropanoic acid
SMILESCOC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O3S/c1-14-10(11(12)13)8-15-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)
InChIKeyVERFKOHHFSSPRS-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzylsulfanyl-2-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid
CID 10338351
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
2-azido-3-benzylsulfanylpropanoic acid
CID 123696445
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
methyl 4-(benzylsulfanylmethyl)hexanoate
CID 57000248
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603745

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-methoxypropanoic acid?
The IUPAC name of 3-benzylsulfanyl-2-methoxypropanoic acid (CID 19767847) is 3-benzylsulfanyl-2-methoxypropanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-2-methoxypropanoic acid?
The canonical SMILES for 3-benzylsulfanyl-2-methoxypropanoic acid is COC(CSCc1ccccc1)C(=O)O.
What is the InChIKey of 3-benzylsulfanyl-2-methoxypropanoic acid?
The InChIKey is VERFKOHHFSSPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-10(11(12)13)8-15-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13).
What are the key properties of 3-benzylsulfanyl-2-methoxypropanoic acid?
3-benzylsulfanyl-2-methoxypropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-methoxypropanoic acid is sourced from PubChem (CID 19767847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).