2-benzylsulfanyl-3-chloropyridine;formic acid

C13H12ClNO2S — CID 174946739

IUPAC2-benzylsulfanyl-3-chloropyridine;formic acid
SMILESClc1cccnc1SCc1ccccc1.O=CO
InChIInChI=1S/C12H10ClNS.CH2O2/c13-11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;2-1-3/h1-8H,9H2;1H,(H,2,3)
InChIKeyNAVKOLRQGCEYGS-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.73
Rot. Bonds3

About 2-benzylsulfanyl-3-chloropyridine;formic acid

2-benzylsulfanyl-3-chloropyridine;formic acid (PubChem CID 174946739) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-chloropyridine;formic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-3-chloropyridine;formic acid
PubChem CID174946739
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-benzylsulfanyl-3-chloropyridine;formic acid
SMILESClc1cccnc1SCc1ccccc1.O=CO
InChIInChI=1S/C12H10ClNS.CH2O2/c13-11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;2-1-3/h1-8H,9H2;1H,(H,2,3)
InChIKeyNAVKOLRQGCEYGS-UHFFFAOYSA-N
XLogP3.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanylpyridine-3-carbaldehyde
CID 4531915
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
3-chloro-2-[(3,4-difluorophenyl)methylsulfanyl]pyridine
CID 78846715
3-chloro-2-[(2-methylphenyl)methylsulfanyl]pyridine
CID 47129961
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-phenylpropan-1-amine
CID 64537037
3-chloro-2-(2-chloroethylsulfanyl)pyridine
CID 43446290
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-N-phenylacetamide
CID 47138508
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
CID 115558295
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118927
4-benzylsulfanyl-5-chloropyrimidin-2-amine
CID 80887728
2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide
CID 14371973

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-chloropyridine;formic acid?
The IUPAC name of 2-benzylsulfanyl-3-chloropyridine;formic acid (CID 174946739) is 2-benzylsulfanyl-3-chloropyridine;formic acid.
What is the SMILES notation for 2-benzylsulfanyl-3-chloropyridine;formic acid?
The canonical SMILES for 2-benzylsulfanyl-3-chloropyridine;formic acid is Clc1cccnc1SCc1ccccc1.O=CO.
What is the InChIKey of 2-benzylsulfanyl-3-chloropyridine;formic acid?
The InChIKey is NAVKOLRQGCEYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNS.CH2O2/c13-11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;2-1-3/h1-8H,9H2;1H,(H,2,3).
What are the key properties of 2-benzylsulfanyl-3-chloropyridine;formic acid?
2-benzylsulfanyl-3-chloropyridine;formic acid has a molecular weight of 281.76 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-chloropyridine;formic acid is sourced from PubChem (CID 174946739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).