3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol

C12H18O3S — CID 79682242

IUPAC3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol
SMILESCOc1ccc(C)cc1CSCC(O)CO
InChIInChI=1S/C12H18O3S/c1-9-3-4-12(15-2)10(5-9)7-16-8-11(14)6-13/h3-5,11,13-14H,6-8H2,1-2H3
InChIKeyBOUAXWAERDSHSG-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.59
Rot. Bonds6

About 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol

3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 79682242) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol
PubChem CID79682242
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol
SMILESCOc1ccc(C)cc1CSCC(O)CO
InChIInChI=1S/C12H18O3S/c1-9-3-4-12(15-2)10(5-9)7-16-8-11(14)6-13/h3-5,11,13-14H,6-8H2,1-2H3
InChIKeyBOUAXWAERDSHSG-UHFFFAOYSA-N
XLogP1.59
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 71862901
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
(2R)-3-(2-methoxy-4-methylphenoxy)propane-1,2-diol
CID 58551347
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-ol
CID 62161527
1-[3-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]ethanol
CID 64666153
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
4-methoxy-1-(2-methoxy-5-methylphenyl)butan-2-ol
CID 62161184

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol (CID 79682242) is 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol is COc1ccc(C)cc1CSCC(O)CO.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is BOUAXWAERDSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-9-3-4-12(15-2)10(5-9)7-16-8-11(14)6-13/h3-5,11,13-14H,6-8H2,1-2H3.
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol?
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 242.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).