[5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol

C13H18F3NO3S — CID 139756497

IUPAC[5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
SMILESCc1cnc(CO)cc1SCCOCCOCC(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-10-7-17-11(8-18)6-12(10)21-5-4-19-2-3-20-9-13(14,15)16/h6-7,18H,2-5,8-9H2,1H3
InChIKeyBMKXGWWPPWEICC-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.57
Rot. Bonds9

About [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol

[5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol (PubChem CID 139756497) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
PubChem CID139756497
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name[5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
SMILESCc1cnc(CO)cc1SCCOCCOCC(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-10-7-17-11(8-18)6-12(10)21-5-4-19-2-3-20-9-13(14,15)16/h6-7,18H,2-5,8-9H2,1H3
InChIKeyBMKXGWWPPWEICC-UHFFFAOYSA-N
XLogP2.57
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.57
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

[4-Methyl-5-(trifluoromethyl)pyridin-2-yl]methanol
CID 75406297
[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
[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
[4-[2-[2-(2,2,2-Trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756427
[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
[4-[2-[2-(2,2-Difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol
CID 139756450
[3-Methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756452
2,5-Dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756460

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The IUPAC name of [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol (CID 139756497) is [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The canonical SMILES for [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol is Cc1cnc(CO)cc1SCCOCCOCC(F)(F)F.
What is the InChIKey of [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The InChIKey is BMKXGWWPPWEICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-10-7-17-11(8-18)6-12(10)21-5-4-19-2-3-20-9-13(14,15)16/h6-7,18H,2-5,8-9H2,1H3.
What are the key properties of [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
[5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol has a molecular weight of 325.35 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol is sourced from PubChem (CID 139756497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).