3-phenylsulfanylpropane-1,2-diol

C9H12O2S — CID 21231

IUPAC3-phenylsulfanylpropane-1,2-diol
SMILESOCC(O)CSc1ccccc1
InChIInChI=1S/C9H12O2S/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChIKeyANJROQCDRGDKMV-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.13
Rot. Bonds4

About 3-phenylsulfanylpropane-1,2-diol

3-phenylsulfanylpropane-1,2-diol (PubChem CID 21231) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-phenylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-phenylsulfanylpropane-1,2-diol
PubChem CID21231
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name3-phenylsulfanylpropane-1,2-diol
SMILESOCC(O)CSc1ccccc1
InChIInChI=1S/C9H12O2S/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChIKeyANJROQCDRGDKMV-UHFFFAOYSA-N
XLogP1.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylpropane-1,2-diol?
The IUPAC name of 3-phenylsulfanylpropane-1,2-diol (CID 21231) is 3-phenylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-phenylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-phenylsulfanylpropane-1,2-diol is OCC(O)CSc1ccccc1.
What is the InChIKey of 3-phenylsulfanylpropane-1,2-diol?
The InChIKey is ANJROQCDRGDKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2.
What are the key properties of 3-phenylsulfanylpropane-1,2-diol?
3-phenylsulfanylpropane-1,2-diol has a molecular weight of 184.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpropane-1,2-diol is sourced from PubChem (CID 21231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).