(1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene

C7H6Cl2S — CID 134921842

IUPAC(1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene
SMILESClC(Cl)=C1S[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H6Cl2S/c8-7(9)6-4-1-2-5(3-4)10-6/h1-2,4-5H,3H2/t4-,5+/m0/s1
InChIKeyXUFMGQCLPNSOOM-CRCLSJGQSA-N
MW193.10 g/mol
LogP3.32
Rot. Bonds

About (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene

(1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 134921842) has the molecular formula C7H6Cl2S and a molecular weight of 193.10 g/mol. Its IUPAC name is (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID134921842
Molecular FormulaC7H6Cl2S
Molecular Weight193.10 g/mol
Exact Mass191.96
IUPAC Name(1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene
SMILESClC(Cl)=C1S[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H6Cl2S/c8-7(9)6-4-1-2-5(3-4)10-6/h1-2,4-5H,3H2/t4-,5+/m0/s1
InChIKeyXUFMGQCLPNSOOM-CRCLSJGQSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.10
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene (CID 134921842) is (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene is ClC(Cl)=C1S[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is XUFMGQCLPNSOOM-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H6Cl2S/c8-7(9)6-4-1-2-5(3-4)10-6/h1-2,4-5H,3H2/t4-,5+/m0/s1.
What are the key properties of (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene?
(1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 193.10 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(dichloromethylidene)-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 134921842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).