(2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide

C6H7F3OS2 — CID 42643304

IUPAC(2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide
SMILESO=S1CCCS/C1=C\C(F)(F)F
InChIInChI=1S/C6H7F3OS2/c7-6(8,9)4-5-11-2-1-3-12(5)10/h4H,1-3H2/b5-4+
InChIKeyPMQWXRJBIQUMKV-SNAWJCMRSA-N
MW216.25 g/mol
LogP2.28
Rot. Bonds

About (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide

(2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide (PubChem CID 42643304) has the molecular formula C6H7F3OS2 and a molecular weight of 216.25 g/mol. Its IUPAC name is (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide
PubChem CID42643304
Molecular FormulaC6H7F3OS2
Molecular Weight216.25 g/mol
Exact Mass215.99
IUPAC Name(2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide
SMILESO=S1CCCS/C1=C\C(F)(F)F
InChIInChI=1S/C6H7F3OS2/c7-6(8,9)4-5-11-2-1-3-12(5)10/h4H,1-3H2/b5-4+
InChIKeyPMQWXRJBIQUMKV-SNAWJCMRSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide?
The IUPAC name of (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide (CID 42643304) is (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide.
What is the SMILES notation for (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide?
The canonical SMILES for (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide is O=S1CCCS/C1=C\C(F)(F)F.
What is the InChIKey of (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide?
The InChIKey is PMQWXRJBIQUMKV-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H7F3OS2/c7-6(8,9)4-5-11-2-1-3-12(5)10/h4H,1-3H2/b5-4+.
What are the key properties of (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide?
(2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide has a molecular weight of 216.25 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2,2-trifluoroethylidene)-1,3-dithiane 1-oxide is sourced from PubChem (CID 42643304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).