2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide

C12H18Cl2OS — CID 5248302

IUPAC2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide
SMILESO=S1C2CCC1C(Cl)CCC=CCCC2Cl
InChIInChI=1S/C12H18Cl2OS/c13-9-5-3-1-2-4-6-10(14)12-8-7-11(9)16(12)15/h1-2,9-12H,3-8H2
InChIKeyBVUYEMPCUXYJEV-UHFFFAOYSA-N
MW281.25 g/mol
LogP3.61
Rot. Bonds

About 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide

2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide (PubChem CID 5248302) has the molecular formula C12H18Cl2OS and a molecular weight of 281.25 g/mol. Its IUPAC name is 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide.

Molecular Properties

Compound Name2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide
PubChem CID5248302
Molecular FormulaC12H18Cl2OS
Molecular Weight281.25 g/mol
Exact Mass280.05
IUPAC Name2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide
SMILESO=S1C2CCC1C(Cl)CCC=CCCC2Cl
InChIInChI=1S/C12H18Cl2OS/c13-9-5-3-1-2-4-6-10(14)12-8-7-11(9)16(12)15/h1-2,9-12H,3-8H2
InChIKeyBVUYEMPCUXYJEV-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide?
The IUPAC name of 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide (CID 5248302) is 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide.
What is the SMILES notation for 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide?
The canonical SMILES for 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide is O=S1C2CCC1C(Cl)CCC=CCCC2Cl.
What is the InChIKey of 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide?
The InChIKey is BVUYEMPCUXYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2OS/c13-9-5-3-1-2-4-6-10(14)12-8-7-11(9)16(12)15/h1-2,9-12H,3-8H2.
What are the key properties of 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide?
2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide has a molecular weight of 281.25 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dichloro-13λ4-thiabicyclo[8.2.1]tridec-5-ene 13-oxide is sourced from PubChem (CID 5248302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).