3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine

C19H21F2NOS — CID 137497119

IUPAC3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine
SMILESCC(C)Sc1ncccc1COc1c(F)cc(CC2CC2)cc1F
InChIInChI=1S/C19H21F2NOS/c1-12(2)24-19-15(4-3-7-22-19)11-23-18-16(20)9-14(10-17(18)21)8-13-5-6-13/h3-4,7,9-10,12-13H,5-6,8,11H2,1-2H3
InChIKeyMQVPEEFWSHKJCE-UHFFFAOYSA-N
MW349.45 g/mol
LogP5.39
Rot. Bonds7

About 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine

3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine (PubChem CID 137497119) has the molecular formula C19H21F2NOS and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine.

Molecular Properties

Compound Name3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine
PubChem CID137497119
Molecular FormulaC19H21F2NOS
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine
SMILESCC(C)Sc1ncccc1COc1c(F)cc(CC2CC2)cc1F
InChIInChI=1S/C19H21F2NOS/c1-12(2)24-19-15(4-3-7-22-19)11-23-18-16(20)9-14(10-17(18)21)8-13-5-6-13/h3-4,7,9-10,12-13H,5-6,8,11H2,1-2H3
InChIKeyMQVPEEFWSHKJCE-UHFFFAOYSA-N
XLogP5.39
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine?
The IUPAC name of 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine (CID 137497119) is 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine.
What is the SMILES notation for 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine?
The canonical SMILES for 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine is CC(C)Sc1ncccc1COc1c(F)cc(CC2CC2)cc1F.
What is the InChIKey of 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine?
The InChIKey is MQVPEEFWSHKJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NOS/c1-12(2)24-19-15(4-3-7-22-19)11-23-18-16(20)9-14(10-17(18)21)8-13-5-6-13/h3-4,7,9-10,12-13H,5-6,8,11H2,1-2H3.
What are the key properties of 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine?
3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine has a molecular weight of 349.45 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylmethyl)-2,6-difluorophenoxy]methyl]-2-propan-2-ylsulfanylpyridine is sourced from PubChem (CID 137497119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).