2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine

C15H17F2NO3S — CID 141193810

IUPAC2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine
SMILESCOc1ccnc(CSC2C=CC(OC(F)F)=CC2)c1OC
InChIInChI=1S/C15H17F2NO3S/c1-19-13-7-8-18-12(14(13)20-2)9-22-11-5-3-10(4-6-11)21-15(16)17/h3-5,7-8,11,15H,6,9H2,1-2H3
InChIKeyNNOARVISLQIQLI-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.78
Rot. Bonds7

About 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine

2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine (PubChem CID 141193810) has the molecular formula C15H17F2NO3S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine
PubChem CID141193810
Molecular FormulaC15H17F2NO3S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine
SMILESCOc1ccnc(CSC2C=CC(OC(F)F)=CC2)c1OC
InChIInChI=1S/C15H17F2NO3S/c1-19-13-7-8-18-12(14(13)20-2)9-22-11-5-3-10(4-6-11)21-15(16)17/h3-5,7-8,11,15H,6,9H2,1-2H3
InChIKeyNNOARVISLQIQLI-UHFFFAOYSA-N
XLogP3.78
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine?
The IUPAC name of 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine (CID 141193810) is 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine.
What is the SMILES notation for 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine?
The canonical SMILES for 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine is COc1ccnc(CSC2C=CC(OC(F)F)=CC2)c1OC.
What is the InChIKey of 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine?
The InChIKey is NNOARVISLQIQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3S/c1-19-13-7-8-18-12(14(13)20-2)9-22-11-5-3-10(4-6-11)21-15(16)17/h3-5,7-8,11,15H,6,9H2,1-2H3.
What are the key properties of 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine?
2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine has a molecular weight of 329.37 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-3,4-dimethoxypyridine is sourced from PubChem (CID 141193810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).