(1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane

C8H12Cl2S — CID 130884921

IUPAC(1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane
SMILESCl[C@@H]1[C@H](Cl)[C@@H]2CCCC[C@H]1S2
InChIInChI=1S/C8H12Cl2S/c9-7-5-3-1-2-4-6(11-5)8(7)10/h5-8H,1-4H2/t5-,6+,7+,8-
InChIKeySDXOVOPMKQQVDQ-SOSBWXJGSA-N
MW211.16 g/mol
LogP3.26
Rot. Bonds

About (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane

(1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane (PubChem CID 130884921) has the molecular formula C8H12Cl2S and a molecular weight of 211.16 g/mol. Its IUPAC name is (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane
PubChem CID130884921
Molecular FormulaC8H12Cl2S
Molecular Weight211.16 g/mol
Exact Mass210.00
IUPAC Name(1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane
SMILESCl[C@@H]1[C@H](Cl)[C@@H]2CCCC[C@H]1S2
InChIInChI=1S/C8H12Cl2S/c9-7-5-3-1-2-4-6(11-5)8(7)10/h5-8H,1-4H2/t5-,6+,7+,8-
InChIKeySDXOVOPMKQQVDQ-SOSBWXJGSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane (CID 130884921) is (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane is Cl[C@@H]1[C@H](Cl)[C@@H]2CCCC[C@H]1S2.
What is the InChIKey of (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane?
The InChIKey is SDXOVOPMKQQVDQ-SOSBWXJGSA-N. The full InChI is InChI=1S/C8H12Cl2S/c9-7-5-3-1-2-4-6(11-5)8(7)10/h5-8H,1-4H2/t5-,6+,7+,8-.
What are the key properties of (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane?
(1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane has a molecular weight of 211.16 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane is sourced from PubChem (CID 130884921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).