2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine

C16H14F3NO3S — CID 60593352

IUPAC2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCCCOc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)11-2-5-15(20-9-11)24-7-1-6-21-12-3-4-13-14(8-12)23-10-22-13/h2-5,8-9H,1,6-7,10H2
InChIKeyDDRSIJWDSZZQGZ-UHFFFAOYSA-N
MW357.35 g/mol
LogP4.39
Rot. Bonds6

About 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine

2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 60593352) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID60593352
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCCCOc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)11-2-5-15(20-9-11)24-7-1-6-21-12-3-4-13-14(8-12)23-10-22-13/h2-5,8-9H,1,6-7,10H2
InChIKeyDDRSIJWDSZZQGZ-UHFFFAOYSA-N
XLogP4.39
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
CID 60593329
2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639178
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 51190278
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]ethanol
CID 61075891
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine
CID 62579002
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 30366380
N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine
CID 62578799
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
CID 14347987
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 41481065
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanehydrazide
CID 55212515

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine (CID 60593352) is 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(SCCCOc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is DDRSIJWDSZZQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c17-16(18,19)11-2-5-15(20-9-11)24-7-1-6-21-12-3-4-13-14(8-12)23-10-22-13/h2-5,8-9H,1,6-7,10H2.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 357.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 60593352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).