3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol

C11H16O2S — CID 79683070

IUPAC3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
SMILESCc1cccc(CSCC(O)CO)c1
InChIInChI=1S/C11H16O2S/c1-9-3-2-4-10(5-9)7-14-8-11(13)6-12/h2-5,11-13H,6-8H2,1H3
InChIKeyABHAOKJDMNTTKD-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.58
Rot. Bonds5

About 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol

3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 79683070) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
PubChem CID79683070
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
SMILESCc1cccc(CSCC(O)CO)c1
InChIInChI=1S/C11H16O2S/c1-9-3-2-4-10(5-9)7-14-8-11(13)6-12/h2-5,11-13H,6-8H2,1H3
InChIKeyABHAOKJDMNTTKD-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 55112688
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804
1-cyclopentyl-3-[(3-methylphenyl)methylsulfanyl]propan-2-ol
CID 103160784
2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64808400
2-(cyclopropylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807361
3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol
CID 71924619
2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 62766585
2-[(3-methylphenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)ethanamine
CID 64633986
1-(2,5-dimethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanamine
CID 64633802
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825
3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine
CID 64538465

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol (CID 79683070) is 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol is Cc1cccc(CSCC(O)CO)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is ABHAOKJDMNTTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-9-3-2-4-10(5-9)7-14-8-11(13)6-12/h2-5,11-13H,6-8H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol?
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 212.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79683070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).