2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine

C15H17Cl2F2NS — CID 10760430

IUPAC2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine
SMILESFC1(F)CC[C@]2(Sc3ccccn3)CCCC[C@H]2C1(Cl)Cl
InChIInChI=1S/C15H17Cl2F2NS/c16-15(17)11-5-1-3-7-13(11,8-9-14(15,18)19)21-12-6-2-4-10-20-12/h2,4,6,10-11H,1,3,5,7-9H2/t11-,13-/m1/s1
InChIKeyKQGTVRYXLGGAOA-DGCLKSJQSA-N
MW352.28 g/mol
LogP5.71
Rot. Bonds2

About 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine

2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine (PubChem CID 10760430) has the molecular formula C15H17Cl2F2NS and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine
PubChem CID10760430
Molecular FormulaC15H17Cl2F2NS
Molecular Weight352.28 g/mol
Exact Mass351.04
IUPAC Name2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine
SMILESFC1(F)CC[C@]2(Sc3ccccn3)CCCC[C@H]2C1(Cl)Cl
InChIInChI=1S/C15H17Cl2F2NS/c16-15(17)11-5-1-3-7-13(11,8-9-14(15,18)19)21-12-6-2-4-10-20-12/h2,4,6,10-11H,1,3,5,7-9H2/t11-,13-/m1/s1
InChIKeyKQGTVRYXLGGAOA-DGCLKSJQSA-N
XLogP5.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.28
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine?
The IUPAC name of 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine (CID 10760430) is 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine.
What is the SMILES notation for 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine?
The canonical SMILES for 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine is FC1(F)CC[C@]2(Sc3ccccn3)CCCC[C@H]2C1(Cl)Cl.
What is the InChIKey of 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine?
The InChIKey is KQGTVRYXLGGAOA-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H17Cl2F2NS/c16-15(17)11-5-1-3-7-13(11,8-9-14(15,18)19)21-12-6-2-4-10-20-12/h2,4,6,10-11H,1,3,5,7-9H2/t11-,13-/m1/s1.
What are the key properties of 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine?
2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine has a molecular weight of 352.28 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aR)-8,8-dichloro-7,7-difluoro-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]sulfanyl]pyridine is sourced from PubChem (CID 10760430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).