(4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate

C13H9Cl2NO2S — CID 134101589

IUPAC(4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCSc1ccc(Cl)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C13H9Cl2NO2S/c14-10-2-4-11(5-3-10)19-8-18-13(17)9-1-6-12(15)16-7-9/h1-7H,8H2
InChIKeyNSDQDEPBPWQTNI-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.30
Rot. Bonds4

About (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate

(4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate (PubChem CID 134101589) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate
PubChem CID134101589
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Name(4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCSc1ccc(Cl)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C13H9Cl2NO2S/c14-10-2-4-11(5-3-10)19-8-18-13(17)9-1-6-12(15)16-7-9/h1-7H,8H2
InChIKeyNSDQDEPBPWQTNI-UHFFFAOYSA-N
XLogP4.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
CID 134113998
chloromethyl 6-chloropyridine-3-carboxylate
CID 22459863
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2592185
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate
CID 2589575
(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
CID 18225999
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017426
[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770
[amino-(4-chlorophenyl)methylidene]-(6-chloropyridine-3-carbonyl)azanium
CID 6933633
6-chloro-N-(4-chlorophenyl)-N-methylpyridine-3-carboxamide
CID 18419490
6-chloropyridine-3-carboxamide;dihydrochloride
CID 87764201

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate?
The IUPAC name of (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate (CID 134101589) is (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate is O=C(OCSc1ccc(Cl)cc1)c1ccc(Cl)nc1.
What is the InChIKey of (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate?
The InChIKey is NSDQDEPBPWQTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c14-10-2-4-11(5-3-10)19-8-18-13(17)9-1-6-12(15)16-7-9/h1-7H,8H2.
What are the key properties of (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate?
(4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate has a molecular weight of 314.19 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfanylmethyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 134101589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).