3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol

C12H18O2S — CID 71924619

IUPAC3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol
SMILESCc1cccc(C)c1CSCC(O)CO
InChIInChI=1S/C12H18O2S/c1-9-4-3-5-10(2)12(9)8-15-7-11(14)6-13/h3-5,11,13-14H,6-8H2,1-2H3
InChIKeyWHRMCQWXQLEJQS-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.89
Rot. Bonds5

About 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol

3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 71924619) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol
PubChem CID71924619
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol
SMILESCc1cccc(C)c1CSCC(O)CO
InChIInChI=1S/C12H18O2S/c1-9-4-3-5-10(2)12(9)8-15-7-11(14)6-13/h3-5,11,13-14H,6-8H2,1-2H3
InChIKeyWHRMCQWXQLEJQS-UHFFFAOYSA-N
XLogP1.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049241
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804
2-(2,3-dihydroxypropylsulfanyl)-N-(2,3-dimethylphenyl)acetamide
CID 79682094
3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol
CID 79670595
1-methoxy-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
CID 63928381
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
CID 159407193
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
CID 143928964
3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol
CID 79671978

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol (CID 71924619) is 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol is Cc1cccc(C)c1CSCC(O)CO.
What is the InChIKey of 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is WHRMCQWXQLEJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9-4-3-5-10(2)12(9)8-15-7-11(14)6-13/h3-5,11,13-14H,6-8H2,1-2H3.
What are the key properties of 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol?
3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 226.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 71924619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).