1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol

C17H21NO4S — CID 43842281

IUPAC1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCOc1ccc(OC)c(COCC(O)CSc2ccccn2)c1
InChIInChI=1S/C17H21NO4S/c1-20-15-6-7-16(21-2)13(9-15)10-22-11-14(19)12-23-17-5-3-4-8-18-17/h3-9,14,19H,10-12H2,1-2H3
InChIKeyWSUTVGDPBIJPCY-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.77
Rot. Bonds9

About 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol

1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 43842281) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID43842281
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCOc1ccc(OC)c(COCC(O)CSc2ccccn2)c1
InChIInChI=1S/C17H21NO4S/c1-20-15-6-7-16(21-2)13(9-15)10-22-11-14(19)12-23-17-5-3-4-8-18-17/h3-9,14,19H,10-12H2,1-2H3
InChIKeyWSUTVGDPBIJPCY-UHFFFAOYSA-N
XLogP2.77
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol (CID 43842281) is 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol is COc1ccc(OC)c(COCC(O)CSc2ccccn2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is WSUTVGDPBIJPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-20-15-6-7-16(21-2)13(9-15)10-22-11-14(19)12-23-17-5-3-4-8-18-17/h3-9,14,19H,10-12H2,1-2H3.
What are the key properties of 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol?
1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 335.43 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methoxy]-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 43842281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).