2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol

C20H21NO2S — CID 173165505

IUPAC2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol
SMILESCC1=C(O)CCC=C1OCc1ccc(CSc2ccncc2)cc1
InChIInChI=1S/C20H21NO2S/c1-15-19(22)3-2-4-20(15)23-13-16-5-7-17(8-6-16)14-24-18-9-11-21-12-10-18/h4-12,22H,2-3,13-14H2,1H3
InChIKeyAPAOUQIXLBWELJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.40
Rot. Bonds6

About 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol

2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol (PubChem CID 173165505) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol
PubChem CID173165505
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol
SMILESCC1=C(O)CCC=C1OCc1ccc(CSc2ccncc2)cc1
InChIInChI=1S/C20H21NO2S/c1-15-19(22)3-2-4-20(15)23-13-16-5-7-17(8-6-16)14-24-18-9-11-21-12-10-18/h4-12,22H,2-3,13-14H2,1H3
InChIKeyAPAOUQIXLBWELJ-UHFFFAOYSA-N
XLogP5.40
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(pyridin-4-ylsulfanylmethyl)aniline
CID 18005148
3,5-dichloro-4-(2-pyridin-4-ylsulfanylethoxy)phenol
CID 18504693
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal
CID 87814690
4-[[4-(pyridin-4-ylsulfanylmethyl)thiophen-3-yl]methylsulfanyl]pyridine
CID 139194632
2-(pyridin-4-ylsulfanylmethyl)pyridine;dihydrochloride
CID 13058753
4-[[4-[(hydroxyamino)methyl]phenyl]methylsulfanyl]phenol
CID 88915543
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812
4-(methoxymethylsulfanyl)pyridine
CID 127008965
4-(2-methylpropylsulfanyl)pyridine
CID 23548728
N-(4-methoxyphenyl)-N-[4-(pyridin-4-ylmethylsulfanyl)phenyl]nitrous amide
CID 142234430
2-[(4-methylphenyl)sulfanylmethyl]pyridine;4-[(4-methylphenyl)sulfanylmethyl]pyridine;1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 157417770

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol (CID 173165505) is 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol is CC1=C(O)CCC=C1OCc1ccc(CSc2ccncc2)cc1.
What is the InChIKey of 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol?
The InChIKey is APAOUQIXLBWELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-15-19(22)3-2-4-20(15)23-13-16-5-7-17(8-6-16)14-24-18-9-11-21-12-10-18/h4-12,22H,2-3,13-14H2,1H3.
What are the key properties of 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol?
2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol has a molecular weight of 339.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 173165505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).