3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine

C13H11Cl2NOS — CID 55127840

IUPAC3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine
SMILESCOc1cccc(SCc2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H11Cl2NOS/c1-17-9-3-2-4-10(7-9)18-8-12-11(14)5-6-13(15)16-12/h2-7H,8H2,1H3
InChIKeyWRJZZTBXGYTHTA-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.69
Rot. Bonds4

About 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine

3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine (PubChem CID 55127840) has the molecular formula C13H11Cl2NOS and a molecular weight of 300.21 g/mol. Its IUPAC name is 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine
PubChem CID55127840
Molecular FormulaC13H11Cl2NOS
Molecular Weight300.21 g/mol
Exact Mass298.99
IUPAC Name3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine
SMILESCOc1cccc(SCc2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H11Cl2NOS/c1-17-9-3-2-4-10(7-9)18-8-12-11(14)5-6-13(15)16-12/h2-7H,8H2,1H3
InChIKeyWRJZZTBXGYTHTA-UHFFFAOYSA-N
XLogP4.69
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 63539043
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
CID 43350014
2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 62046322
5-chloro-6-[(3-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 62886010
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418
1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340758
4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol
CID 55127535
3,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 62884951
5-[(3-methoxyphenyl)sulfanylmethyl]-3H-pyrrole
CID 141133590
5-chloro-6-[(3-chlorophenyl)sulfanylmethyl]-N-ethylpyridin-2-amine
CID 63487103
2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35042305
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine?
The IUPAC name of 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine (CID 55127840) is 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine is COc1cccc(SCc2nc(Cl)ccc2Cl)c1.
What is the InChIKey of 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine?
The InChIKey is WRJZZTBXGYTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NOS/c1-17-9-3-2-4-10(7-9)18-8-12-11(14)5-6-13(15)16-12/h2-7H,8H2,1H3.
What are the key properties of 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine?
3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine has a molecular weight of 300.21 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 55127840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).