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

C8H6ClF3S — CID 134921990

IUPAC(1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene
SMILESFC(F)(F)/C(Cl)=C1/S[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H6ClF3S/c9-7(8(10,11)12)6-4-1-2-5(3-4)13-6/h1-2,4-5H,3H2/b7-6-/t4-,5+/m0/s1
InChIKeyIGYZPMWJCHEWBP-INRMMYITSA-N
MW226.65 g/mol
LogP3.69
Rot. Bonds

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

(1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 134921990) has the molecular formula C8H6ClF3S and a molecular weight of 226.65 g/mol. Its IUPAC name is (1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID134921990
Molecular FormulaC8H6ClF3S
Molecular Weight226.65 g/mol
Exact Mass225.98
IUPAC Name(1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene
SMILESFC(F)(F)/C(Cl)=C1/S[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C8H6ClF3S/c9-7(8(10,11)12)6-4-1-2-5(3-4)13-6/h1-2,4-5H,3H2/b7-6-/t4-,5+/m0/s1
InChIKeyIGYZPMWJCHEWBP-INRMMYITSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.65
LogP ≤ 53.69
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,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene (CID 134921990) is (1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene is FC(F)(F)/C(Cl)=C1/S[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is IGYZPMWJCHEWBP-INRMMYITSA-N. The full InChI is InChI=1S/C8H6ClF3S/c9-7(8(10,11)12)6-4-1-2-5(3-4)13-6/h1-2,4-5H,3H2/b7-6-/t4-,5+/m0/s1.
What are the key properties of (1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene?
(1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 226.65 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4R)-3-(1-chloro-2,2,2-trifluoroethylidene)-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 134921990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).