2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine

C14H15Cl2F2NS — CID 10568991

IUPAC2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine
SMILESFC1(F)C[C@@H]2CCC[C@@H](Sc3ccccn3)[C@@H]2C1(Cl)Cl
InChIInChI=1S/C14H15Cl2F2NS/c15-14(16)12-9(8-13(14,17)18)4-3-5-10(12)20-11-6-1-2-7-19-11/h1-2,6-7,9-10,12H,3-5,8H2/t9-,10+,12+/m0/s1
InChIKeyMUEAJPLBWSPMNK-HOSYDEDBSA-N
MW338.25 g/mol
LogP5.17
Rot. Bonds2

About 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine

2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine (PubChem CID 10568991) has the molecular formula C14H15Cl2F2NS and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine
PubChem CID10568991
Molecular FormulaC14H15Cl2F2NS
Molecular Weight338.25 g/mol
Exact Mass337.03
IUPAC Name2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine
SMILESFC1(F)C[C@@H]2CCC[C@@H](Sc3ccccn3)[C@@H]2C1(Cl)Cl
InChIInChI=1S/C14H15Cl2F2NS/c15-14(16)12-9(8-13(14,17)18)4-3-5-10(12)20-11-6-1-2-7-19-11/h1-2,6-7,9-10,12H,3-5,8H2/t9-,10+,12+/m0/s1
InChIKeyMUEAJPLBWSPMNK-HOSYDEDBSA-N
XLogP5.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.25
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine?
The IUPAC name of 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine (CID 10568991) is 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine.
What is the SMILES notation for 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine?
The canonical SMILES for 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine is FC1(F)C[C@@H]2CCC[C@@H](Sc3ccccn3)[C@@H]2C1(Cl)Cl.
What is the InChIKey of 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine?
The InChIKey is MUEAJPLBWSPMNK-HOSYDEDBSA-N. The full InChI is InChI=1S/C14H15Cl2F2NS/c15-14(16)12-9(8-13(14,17)18)4-3-5-10(12)20-11-6-1-2-7-19-11/h1-2,6-7,9-10,12H,3-5,8H2/t9-,10+,12+/m0/s1.
What are the key properties of 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine?
2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine has a molecular weight of 338.25 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4R,7aS)-3,3-dichloro-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]sulfanyl]pyridine is sourced from PubChem (CID 10568991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).