(2S,3S)-3-benzylbutane-1,2,4-triol

C11H16O3 — CID 13198346

IUPAC(2S,3S)-3-benzylbutane-1,2,4-triol
SMILESOC[C@H](Cc1ccccc1)[C@H](O)CO
InChIInChI=1S/C11H16O3/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11+/m0/s1
InChIKeyCAUOBMYAGJXTNH-WDEREUQCSA-N
MW196.25 g/mol
LogP0.19
Rot. Bonds5

About (2S,3S)-3-benzylbutane-1,2,4-triol

(2S,3S)-3-benzylbutane-1,2,4-triol (PubChem CID 13198346) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2S,3S)-3-benzylbutane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3S)-3-benzylbutane-1,2,4-triol
PubChem CID13198346
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2S,3S)-3-benzylbutane-1,2,4-triol
SMILESOC[C@H](Cc1ccccc1)[C@H](O)CO
InChIInChI=1S/C11H16O3/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11+/m0/s1
InChIKeyCAUOBMYAGJXTNH-WDEREUQCSA-N
XLogP0.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-benzylbutane-1,2,4-triol 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

(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
2,3-dibenzylpentane-1,4-diol
CID 86084378
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium
CID 100992087
(E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol
CID 139042598
3-methoxy-4-phenylbutane-1,2-diol
CID 139743448
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
2-nitro-4-phenylbutane-1,3-diol
CID 174640463

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-benzylbutane-1,2,4-triol?
The IUPAC name of (2S,3S)-3-benzylbutane-1,2,4-triol (CID 13198346) is (2S,3S)-3-benzylbutane-1,2,4-triol.
What is the SMILES notation for (2S,3S)-3-benzylbutane-1,2,4-triol?
The canonical SMILES for (2S,3S)-3-benzylbutane-1,2,4-triol is OC[C@H](Cc1ccccc1)[C@H](O)CO.
What is the InChIKey of (2S,3S)-3-benzylbutane-1,2,4-triol?
The InChIKey is CAUOBMYAGJXTNH-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O3/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11+/m0/s1.
What are the key properties of (2S,3S)-3-benzylbutane-1,2,4-triol?
(2S,3S)-3-benzylbutane-1,2,4-triol has a molecular weight of 196.25 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-benzylbutane-1,2,4-triol is sourced from PubChem (CID 13198346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).