(1S)-1-phenylethane-1,2-diol

C8H10O2 — CID 643312

IUPAC(1S)-1-phenylethane-1,2-diol
SMILESOC[C@@H](O)c1ccccc1
InChIInChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
InChIKeyPWMWNFMRSKOCEY-MRVPVSSYSA-N
MW138.17 g/mol
LogP0.71
Rot. Bonds2

About (1S)-1-phenylethane-1,2-diol

(1S)-1-phenylethane-1,2-diol (PubChem CID 643312) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (1S)-1-phenylethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-phenylethane-1,2-diol
PubChem CID643312
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(1S)-1-phenylethane-1,2-diol
SMILESOC[C@@H](O)c1ccccc1
InChIInChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1
InChIKeyPWMWNFMRSKOCEY-MRVPVSSYSA-N
XLogP0.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenylethane-1,2-diol?
The IUPAC name of (1S)-1-phenylethane-1,2-diol (CID 643312) is (1S)-1-phenylethane-1,2-diol.
What is the SMILES notation for (1S)-1-phenylethane-1,2-diol?
The canonical SMILES for (1S)-1-phenylethane-1,2-diol is OC[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-1-phenylethane-1,2-diol?
The InChIKey is PWMWNFMRSKOCEY-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1.
What are the key properties of (1S)-1-phenylethane-1,2-diol?
(1S)-1-phenylethane-1,2-diol has a molecular weight of 138.17 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenylethane-1,2-diol is sourced from PubChem (CID 643312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).