3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one

C10H4F5NOS2 — CID 13078512

IUPAC3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one
SMILESO=C1CCSC(=S)N1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5NOS2/c11-4-5(12)7(14)9(8(15)6(4)13)16-3(17)1-2-19-10(16)18/h1-2H2
InChIKeyYGLRHVFQBXUTIV-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.14
Rot. Bonds1

About 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one

3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one (PubChem CID 13078512) has the molecular formula C10H4F5NOS2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one
PubChem CID13078512
Molecular FormulaC10H4F5NOS2
Molecular Weight313.27 g/mol
Exact Mass312.97
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one
SMILESO=C1CCSC(=S)N1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5NOS2/c11-4-5(12)7(14)9(8(15)6(4)13)16-3(17)1-2-19-10(16)18/h1-2H2
InChIKeyYGLRHVFQBXUTIV-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one (CID 13078512) is 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one is O=C1CCSC(=S)N1c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one?
The InChIKey is YGLRHVFQBXUTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NOS2/c11-4-5(12)7(14)9(8(15)6(4)13)16-3(17)1-2-19-10(16)18/h1-2H2.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one?
3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one has a molecular weight of 313.27 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)-2-sulfanylidene-1,3-thiazinan-4-one is sourced from PubChem (CID 13078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).