3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine

C15H13ClFNS2 — CID 14074436

IUPAC3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine
SMILESFc1ccc(CC2(c3cccnc3)SCCS2)c(Cl)c1
InChIInChI=1S/C15H13ClFNS2/c16-14-8-13(17)4-3-11(14)9-15(19-6-7-20-15)12-2-1-5-18-10-12/h1-5,8,10H,6-7,9H2
InChIKeyLPZCAUMEKDLRRZ-UHFFFAOYSA-N
MW325.86 g/mol
LogP4.75
Rot. Bonds3

About 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine

3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine (PubChem CID 14074436) has the molecular formula C15H13ClFNS2 and a molecular weight of 325.86 g/mol. Its IUPAC name is 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine.

Molecular Properties

Compound Name3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine
PubChem CID14074436
Molecular FormulaC15H13ClFNS2
Molecular Weight325.86 g/mol
Exact Mass325.02
IUPAC Name3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine
SMILESFc1ccc(CC2(c3cccnc3)SCCS2)c(Cl)c1
InChIInChI=1S/C15H13ClFNS2/c16-14-8-13(17)4-3-11(14)9-15(19-6-7-20-15)12-2-1-5-18-10-12/h1-5,8,10H,6-7,9H2
InChIKeyLPZCAUMEKDLRRZ-UHFFFAOYSA-N
XLogP4.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine?
The IUPAC name of 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine (CID 14074436) is 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine.
What is the SMILES notation for 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine?
The canonical SMILES for 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine is Fc1ccc(CC2(c3cccnc3)SCCS2)c(Cl)c1.
What is the InChIKey of 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine?
The InChIKey is LPZCAUMEKDLRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNS2/c16-14-8-13(17)4-3-11(14)9-15(19-6-7-20-15)12-2-1-5-18-10-12/h1-5,8,10H,6-7,9H2.
What are the key properties of 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine?
3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine has a molecular weight of 325.86 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dithiolan-2-yl]pyridine is sourced from PubChem (CID 14074436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).