(2,3,4,5,6-pentafluorophenyl)carbamodithioic acid

C7H2F5NS2 — CID 2780368

IUPAC(2,3,4,5,6-pentafluorophenyl)carbamodithioic acid
SMILESFc1c(F)c(F)c(NC(=S)S)c(F)c1F
InChIInChI=1S/C7H2F5NS2/c8-1-2(9)4(11)6(13-7(14)15)5(12)3(1)10/h(H2,13,14,15)
InChIKeyALVXHOHWZKQOBR-UHFFFAOYSA-N
MW259.22 g/mol
LogP3.01
Rot. Bonds1

About (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid

(2,3,4,5,6-pentafluorophenyl)carbamodithioic acid (PubChem CID 2780368) has the molecular formula C7H2F5NS2 and a molecular weight of 259.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)carbamodithioic acid
PubChem CID2780368
Molecular FormulaC7H2F5NS2
Molecular Weight259.22 g/mol
Exact Mass258.95
IUPAC Name(2,3,4,5,6-pentafluorophenyl)carbamodithioic acid
SMILESFc1c(F)c(F)c(NC(=S)S)c(F)c1F
InChIInChI=1S/C7H2F5NS2/c8-1-2(9)4(11)6(13-7(14)15)5(12)3(1)10/h(H2,13,14,15)
InChIKeyALVXHOHWZKQOBR-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid (CID 2780368) is (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid is Fc1c(F)c(F)c(NC(=S)S)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid?
The InChIKey is ALVXHOHWZKQOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F5NS2/c8-1-2(9)4(11)6(13-7(14)15)5(12)3(1)10/h(H2,13,14,15).
What are the key properties of (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid?
(2,3,4,5,6-pentafluorophenyl)carbamodithioic acid has a molecular weight of 259.22 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)carbamodithioic acid is sourced from PubChem (CID 2780368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).