1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol

C11H16O5S — CID 170821135

IUPAC1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol
SMILESCOc1cc(O)c(C(O)C(O)CS)c(OC)c1
InChIInChI=1S/C11H16O5S/c1-15-6-3-7(12)10(9(4-6)16-2)11(14)8(13)5-17/h3-4,8,11-14,17H,5H2,1-2H3
InChIKeyGJALBVMOFLMPPE-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.73
Rot. Bonds5

About 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol

1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821135) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170821135
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol
SMILESCOc1cc(O)c(C(O)C(O)CS)c(OC)c1
InChIInChI=1S/C11H16O5S/c1-15-6-3-7(12)10(9(4-6)16-2)11(14)8(13)5-17/h3-4,8,11-14,17H,5H2,1-2H3
InChIKeyGJALBVMOFLMPPE-UHFFFAOYSA-N
XLogP0.73
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-4,6-dimethoxyphenyl)propane-1,2,3-triol
CID 170819085
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
(2R,3S)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropane-1,2-diol
CID 23628905
2-[(1R,2R)-2-hydroxy-3-methoxy-1-phenylpropyl]-3,5-dimethoxyphenol
CID 23628742
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol
CID 171263112
1-(2-hydroxy-4,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-2-one
CID 70289976
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol (CID 170821135) is 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol is COc1cc(O)c(C(O)C(O)CS)c(OC)c1.
What is the InChIKey of 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is GJALBVMOFLMPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-15-6-3-7(12)10(9(4-6)16-2)11(14)8(13)5-17/h3-4,8,11-14,17H,5H2,1-2H3.
What are the key properties of 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol?
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 260.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).