(3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide

C11H9F5N2O3S — CID 9089043

IUPAC(3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide
SMILESO=C(NNc1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H9F5N2O3S/c12-5-6(13)8(15)10(9(16)7(5)14)17-18-11(19)4-1-2-22(20,21)3-4/h4,17H,1-3H2,(H,18,19)/t4-/m1/s1
InChIKeyIVDSUOHQRWSNKI-SCSAIBSYSA-N
MW344.26 g/mol
LogP1.26
Rot. Bonds3

About (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide

(3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide (PubChem CID 9089043) has the molecular formula C11H9F5N2O3S and a molecular weight of 344.26 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide
PubChem CID9089043
Molecular FormulaC11H9F5N2O3S
Molecular Weight344.26 g/mol
Exact Mass344.03
IUPAC Name(3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide
SMILESO=C(NNc1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H9F5N2O3S/c12-5-6(13)8(15)10(9(16)7(5)14)17-18-11(19)4-1-2-22(20,21)3-4/h4,17H,1-3H2,(H,18,19)/t4-/m1/s1
InChIKeyIVDSUOHQRWSNKI-SCSAIBSYSA-N
XLogP1.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide?
The IUPAC name of (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide (CID 9089043) is (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide?
The canonical SMILES for (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide is O=C(NNc1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide?
The InChIKey is IVDSUOHQRWSNKI-SCSAIBSYSA-N. The full InChI is InChI=1S/C11H9F5N2O3S/c12-5-6(13)8(15)10(9(16)7(5)14)17-18-11(19)4-1-2-22(20,21)3-4/h4,17H,1-3H2,(H,18,19)/t4-/m1/s1.
What are the key properties of (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide?
(3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide has a molecular weight of 344.26 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide is sourced from PubChem (CID 9089043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).