2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol

C17H21NO2S — CID 111463900

IUPAC2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol
SMILESCC(CO)CSCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C17H21NO2S/c1-14(10-19)12-21-13-15-5-7-17(8-6-15)20-11-16-4-2-3-9-18-16/h2-9,14,19H,10-13H2,1H3
InChIKeyYHVBGRALWKFTIT-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.52
Rot. Bonds8

About 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol

2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol (PubChem CID 111463900) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol
PubChem CID111463900
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol
SMILESCC(CO)CSCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C17H21NO2S/c1-14(10-19)12-21-13-15-5-7-17(8-6-15)20-11-16-4-2-3-9-18-16/h2-9,14,19H,10-13H2,1H3
InChIKeyYHVBGRALWKFTIT-UHFFFAOYSA-N
XLogP3.52
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(1H-imidazol-2-ylsulfanylmethyl)phenoxy]methyl]pyridine
CID 122142925
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one
CID 59915344
2-(pyridin-4-yloxymethyl)pyridine
CID 58505689
3-[4-(pyridin-2-ylmethoxy)phenyl]propan-1-amine
CID 117095285
2-methyl-2-methylsulfanyl-4-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
CID 123858091
N'-hydroxy-2-[4-(pyridin-2-ylmethoxy)phenyl]ethanimidamide
CID 24703645
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109409779

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol?
The IUPAC name of 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol (CID 111463900) is 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol is CC(CO)CSCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol?
The InChIKey is YHVBGRALWKFTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-14(10-19)12-21-13-15-5-7-17(8-6-15)20-11-16-4-2-3-9-18-16/h2-9,14,19H,10-13H2,1H3.
What are the key properties of 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol?
2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol has a molecular weight of 303.43 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 111463900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).