3-(1-phenylethylsulfanyl)propane-1,2-diol

C11H16O2S — CID 79682648

IUPAC3-(1-phenylethylsulfanyl)propane-1,2-diol
SMILESCC(SCC(O)CO)c1ccccc1
InChIInChI=1S/C11H16O2S/c1-9(14-8-11(13)7-12)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKeyMBRXMMDEWNCVIJ-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.83
Rot. Bonds5

About 3-(1-phenylethylsulfanyl)propane-1,2-diol

3-(1-phenylethylsulfanyl)propane-1,2-diol (PubChem CID 79682648) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-(1-phenylethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(1-phenylethylsulfanyl)propane-1,2-diol
PubChem CID79682648
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-(1-phenylethylsulfanyl)propane-1,2-diol
SMILESCC(SCC(O)CO)c1ccccc1
InChIInChI=1S/C11H16O2S/c1-9(14-8-11(13)7-12)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKeyMBRXMMDEWNCVIJ-UHFFFAOYSA-N
XLogP1.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221129
1-(2-methylpropylsulfanyl)ethylbenzene
CID 126656932
(2R)-3-[(2S)-2-phenylpropyl]sulfanylpropane-1,2-diol
CID 97087748
(2S)-3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221112
1-(1-phenylethylsulfanyl)propan-2-amine
CID 66219944
[(2S)-2,3-dihydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 2102063
ethane;1-ethylsulfanylethylbenzene
CID 91185856
3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682481
3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682385
(2R,4R)-4-phenylbutane-1,2,4-triol
CID 14940547
[(1R)-1-[[(1R)-1-phenylethyl]disulfanyl]ethyl]benzene
CID 12525253
3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol
CID 146600373

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(1-phenylethylsulfanyl)propane-1,2-diol (CID 79682648) is 3-(1-phenylethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(1-phenylethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(1-phenylethylsulfanyl)propane-1,2-diol is CC(SCC(O)CO)c1ccccc1.
What is the InChIKey of 3-(1-phenylethylsulfanyl)propane-1,2-diol?
The InChIKey is MBRXMMDEWNCVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-9(14-8-11(13)7-12)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3.
What are the key properties of 3-(1-phenylethylsulfanyl)propane-1,2-diol?
3-(1-phenylethylsulfanyl)propane-1,2-diol has a molecular weight of 212.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79682648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).