3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol

C13H20O2S — CID 159407193

IUPAC3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
SMILESCC(C)(CSCC(O)CO)c1ccccc1
InChIInChI=1S/C13H20O2S/c1-13(2,10-16-9-12(15)8-14)11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3
InChIKeyVQUKHODBVJAETP-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.05
Rot. Bonds6

About 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol

3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol (PubChem CID 159407193) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
PubChem CID159407193
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
SMILESCC(C)(CSCC(O)CO)c1ccccc1
InChIInChI=1S/C13H20O2S/c1-13(2,10-16-9-12(15)8-14)11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3
InChIKeyVQUKHODBVJAETP-UHFFFAOYSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[(2S)-2-phenylpropyl]sulfanylpropane-1,2-diol
CID 97087748
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
(2R)-2-[(2-methyl-2-phenylpropyl)amino]propan-1-ol
CID 103912755
3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol
CID 71924619
3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648
(2,4,4,6-tetramethyl-6-phenylheptan-2-yl)benzene
CID 164800464
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
CID 79682663
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
dichlorotitanium;bis(2-methyl-2-phenylpropan-1-ol)
CID 18688279
2,4,6,8-tetramethyl-2,8-diphenylnonan-5-one
CID 150218147

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol (CID 159407193) is 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol is CC(C)(CSCC(O)CO)c1ccccc1.
What is the InChIKey of 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol?
The InChIKey is VQUKHODBVJAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-13(2,10-16-9-12(15)8-14)11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3.
What are the key properties of 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol?
3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol has a molecular weight of 240.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 159407193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).