(1S)-1-phenylpropane-1,3-diol

C9H12O2 — CID 6950537

IUPAC(1S)-1-phenylpropane-1,3-diol
SMILESOCC[C@H](O)c1ccccc1
InChIInChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1
InChIKeyRRVFYOSEKOTFOG-VIFPVBQESA-N
MW152.19 g/mol
LogP1.10
Rot. Bonds3

About (1S)-1-phenylpropane-1,3-diol

(1S)-1-phenylpropane-1,3-diol (PubChem CID 6950537) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S)-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-phenylpropane-1,3-diol
PubChem CID6950537
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S)-1-phenylpropane-1,3-diol
SMILESOCC[C@H](O)c1ccccc1
InChIInChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1
InChIKeyRRVFYOSEKOTFOG-VIFPVBQESA-N
XLogP1.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenylpropane-1,3-diol?
The IUPAC name of (1S)-1-phenylpropane-1,3-diol (CID 6950537) is (1S)-1-phenylpropane-1,3-diol.
What is the SMILES notation for (1S)-1-phenylpropane-1,3-diol?
The canonical SMILES for (1S)-1-phenylpropane-1,3-diol is OCC[C@H](O)c1ccccc1.
What is the InChIKey of (1S)-1-phenylpropane-1,3-diol?
The InChIKey is RRVFYOSEKOTFOG-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1.
What are the key properties of (1S)-1-phenylpropane-1,3-diol?
(1S)-1-phenylpropane-1,3-diol has a molecular weight of 152.19 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenylpropane-1,3-diol is sourced from PubChem (CID 6950537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).