3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol

C12H18O4S — CID 81135235

IUPAC3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol
SMILESCOc1cccc(C(O)CSCC(O)CO)c1
InChIInChI=1S/C12H18O4S/c1-16-11-4-2-3-9(5-11)12(15)8-17-7-10(14)6-13/h2-5,10,12-15H,6-8H2,1H3
InChIKeySUYHAPFSJPWJQZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.81
Rot. Bonds7

About 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol

3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol (PubChem CID 81135235) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol
PubChem CID81135235
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol
SMILESCOc1cccc(C(O)CSCC(O)CO)c1
InChIInChI=1S/C12H18O4S/c1-16-11-4-2-3-9(5-11)12(15)8-17-7-10(14)6-13/h2-5,10,12-15H,6-8H2,1H3
InChIKeySUYHAPFSJPWJQZ-UHFFFAOYSA-N
XLogP0.81
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol
CID 79671248
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol
CID 81140967
2-[3-(hydroxymethyl)phenyl]sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81134166
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
2-(3,4-difluorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 112725157
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362
1-(3-methoxyphenyl)pentane-1,4-diol
CID 81134047
3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-1-ol
CID 78967042
2-(2-amino-5-methylphenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81134479
2-bromo-2-(3-methoxyphenyl)ethanol
CID 22371552
2-(2-amino-5-bromophenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81133461

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol (CID 81135235) is 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol is COc1cccc(C(O)CSCC(O)CO)c1.
What is the InChIKey of 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol?
The InChIKey is SUYHAPFSJPWJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-16-11-4-2-3-9(5-11)12(15)8-17-7-10(14)6-13/h2-5,10,12-15H,6-8H2,1H3.
What are the key properties of 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol?
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol has a molecular weight of 258.34 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 81135235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).