3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde

C14H12ClNO2S — CID 60778668

IUPAC3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClNO2S/c1-18-13-4-2-10(8-17)6-11(13)9-19-14-5-3-12(15)7-16-14/h2-8H,9H2,1H3
InChIKeyZYYQEPNBMOTNNW-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.85
Rot. Bonds5

About 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde

3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde (PubChem CID 60778668) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
PubChem CID60778668
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClNO2S/c1-18-13-4-2-10(8-17)6-11(13)9-19-14-5-3-12(15)7-16-14/h2-8H,9H2,1H3
InChIKeyZYYQEPNBMOTNNW-UHFFFAOYSA-N
XLogP3.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde 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

3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde
CID 3345198
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27977159
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
CID 103706200
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
CID 79582761
6-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 54971788
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55753603
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43301933
2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline
CID 46496624
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde (CID 60778668) is 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CSc1ccc(Cl)cn1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde?
The InChIKey is ZYYQEPNBMOTNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-18-13-4-2-10(8-17)6-11(13)9-19-14-5-3-12(15)7-16-14/h2-8H,9H2,1H3.
What are the key properties of 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde?
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde has a molecular weight of 293.78 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 60778668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).