2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid

C12H16O3S — CID 81230756

IUPAC2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-12(2,11(14)15)16-8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3,(H,14,15)
InChIKeyNMBQODUCYAYPPY-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.32
Rot. Bonds5

About 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid

2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid (PubChem CID 81230756) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
PubChem CID81230756
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3S/c1-12(2,11(14)15)16-8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3,(H,14,15)
InChIKeyNMBQODUCYAYPPY-UHFFFAOYSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic 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

N-tert-butyl-2-[(2R)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94209967
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171
S-(2-hydroxy-2-phenylethyl) ethanethioate
CID 54671680
2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
CID 81228478
2-[bis(2-hydroxy-2-phenylethyl)amino]-2-methylpropanoic acid
CID 22902564
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol
CID 78977116
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol
CID 15441991
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 81222643
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149
(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid (CID 81230756) is 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid is CC(C)(SCC(O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is NMBQODUCYAYPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2,11(14)15)16-8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid?
2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81230756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).