[4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol

C13H19F2NO3S — CID 139756450

IUPAC[4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol
SMILESCc1c(SCCOCCOCC(F)F)ccnc1CO
InChIInChI=1S/C13H19F2NO3S/c1-10-11(8-17)16-3-2-12(10)20-7-6-18-4-5-19-9-13(14)15/h2-3,13,17H,4-9H2,1H3
InChIKeyUMAWPEIVJSNWCJ-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.27
Rot. Bonds10

About [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol

[4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol (PubChem CID 139756450) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol
PubChem CID139756450
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name[4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol
SMILESCc1c(SCCOCCOCC(F)F)ccnc1CO
InChIInChI=1S/C13H19F2NO3S/c1-10-11(8-17)16-3-2-12(10)20-7-6-18-4-5-19-9-13(14)15/h2-3,13,17H,4-9H2,1H3
InChIKeyUMAWPEIVJSNWCJ-UHFFFAOYSA-N
XLogP2.27
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-Methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-2-yl]methanol
CID 18404146
2,3-Dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
CID 54015749
2,3-Dimethyl-1-oxido-4-[4-(2,2,2-trifluoroethoxy)butylsulfanyl]pyridin-1-ium
CID 85754264
[3-Methyl-4-[4-(2,2,2-trifluoroethoxy)butylsulfanyl]pyridin-2-yl]methanol
CID 85754267
1-(3-Benzylsulfanyl-2-pyridinyl)-2-fluoropropan-1-ol
CID 118321425
[3-Ethylsulfanyl-5-(trifluoromethyl)pyridin-2-yl]methanol
CID 118324907
2,3-Dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756423
[4-[2-[2-(2,2,2-Trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756427
2,3-Dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756433
[3-Fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756434
[3-Ethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756438
[3-Methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756452

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol?
The IUPAC name of [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol (CID 139756450) is [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol.
What is the SMILES notation for [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol?
The canonical SMILES for [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol is Cc1c(SCCOCCOCC(F)F)ccnc1CO.
What is the InChIKey of [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol?
The InChIKey is UMAWPEIVJSNWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-10-11(8-17)16-3-2-12(10)20-7-6-18-4-5-19-9-13(14)15/h2-3,13,17H,4-9H2,1H3.
What are the key properties of [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol?
[4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol has a molecular weight of 307.36 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2,2-difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol is sourced from PubChem (CID 139756450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).