3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde

C20H17NO3S — CID 160733883

IUPAC3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde
SMILESO=Cc1ccncc1Sc1ccc(OCc2cccc(CO)c2)cc1
InChIInChI=1S/C20H17NO3S/c22-12-15-2-1-3-16(10-15)14-24-18-4-6-19(7-5-18)25-20-11-21-9-8-17(20)13-23/h1-11,13,22H,12,14H2
InChIKeyIKGKQRZEWSIDMI-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.12
Rot. Bonds7

About 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde

3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde (PubChem CID 160733883) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde
PubChem CID160733883
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde
SMILESO=Cc1ccncc1Sc1ccc(OCc2cccc(CO)c2)cc1
InChIInChI=1S/C20H17NO3S/c22-12-15-2-1-3-16(10-15)14-24-18-4-6-19(7-5-18)25-20-11-21-9-8-17(20)13-23/h1-11,13,22H,12,14H2
InChIKeyIKGKQRZEWSIDMI-UHFFFAOYSA-N
XLogP4.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-4-pyridinyl]imidazolidine-2,4-dione
CID 146263079
5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione
CID 146263059
4-[[3-[(4-formylphenoxy)methyl]phenyl]methoxy]benzaldehyde
CID 19038438
3-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfanylthiophene-2-carbaldehyde
CID 170192364
4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]sulfanylphenol
CID 15407959
2-chloro-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 89247019
[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methanol
CID 54262502
[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]methanol
CID 62472318
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
3-(isoquinolin-7-yloxymethyl)benzoic acid
CID 155153998
6-[3-(hydroxymethyl)phenoxy]-5-methylpyridine-3-carbaldehyde
CID 80631507
5-[4-[4-[(3-methylphenoxy)methyl]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione
CID 146263009

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde?
The IUPAC name of 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde (CID 160733883) is 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde.
What is the SMILES notation for 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde?
The canonical SMILES for 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde is O=Cc1ccncc1Sc1ccc(OCc2cccc(CO)c2)cc1.
What is the InChIKey of 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde?
The InChIKey is IKGKQRZEWSIDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-12-15-2-1-3-16(10-15)14-24-18-4-6-19(7-5-18)25-20-11-21-9-8-17(20)13-23/h1-11,13,22H,12,14H2.
What are the key properties of 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde?
3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde has a molecular weight of 351.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-4-carbaldehyde is sourced from PubChem (CID 160733883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).