2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol

C18H22O3S — CID 67924779

IUPAC2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol
SMILESOCC(CO)(CO)CCc1ccccc1Sc1ccccc1
InChIInChI=1S/C18H22O3S/c19-12-18(13-20,14-21)11-10-15-6-4-5-9-17(15)22-16-7-2-1-3-8-16/h1-9,19-21H,10-14H2
InChIKeyAVQPGLODWNWMFM-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.73
Rot. Bonds8

About 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol

2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol (PubChem CID 67924779) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol
PubChem CID67924779
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol
SMILESOCC(CO)(CO)CCc1ccccc1Sc1ccccc1
InChIInChI=1S/C18H22O3S/c19-12-18(13-20,14-21)11-10-15-6-4-5-9-17(15)22-16-7-2-1-3-8-16/h1-9,19-21H,10-14H2
InChIKeyAVQPGLODWNWMFM-UHFFFAOYSA-N
XLogP2.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol (CID 67924779) is 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol is OCC(CO)(CO)CCc1ccccc1Sc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol?
The InChIKey is AVQPGLODWNWMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c19-12-18(13-20,14-21)11-10-15-6-4-5-9-17(15)22-16-7-2-1-3-8-16/h1-9,19-21H,10-14H2.
What are the key properties of 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol has a molecular weight of 318.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[2-(2-phenylsulfanylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 67924779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).