(4-chloro-2-fluorophenyl)carbamodithioic acid

C7H5ClFNS2 — CID 19850349

IUPAC(4-chloro-2-fluorophenyl)carbamodithioic acid
SMILESFc1cc(Cl)ccc1NC(=S)S
InChIInChI=1S/C7H5ClFNS2/c8-4-1-2-6(5(9)3-4)10-7(11)12/h1-3H,(H2,10,11,12)
InChIKeyYFPZRBFDVJFGPR-UHFFFAOYSA-N
MW221.71 g/mol
LogP3.11
Rot. Bonds1

About (4-chloro-2-fluorophenyl)carbamodithioic acid

(4-chloro-2-fluorophenyl)carbamodithioic acid (PubChem CID 19850349) has the molecular formula C7H5ClFNS2 and a molecular weight of 221.71 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)carbamodithioic acid.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)carbamodithioic acid
PubChem CID19850349
Molecular FormulaC7H5ClFNS2
Molecular Weight221.71 g/mol
Exact Mass220.95
IUPAC Name(4-chloro-2-fluorophenyl)carbamodithioic acid
SMILESFc1cc(Cl)ccc1NC(=S)S
InChIInChI=1S/C7H5ClFNS2/c8-4-1-2-6(5(9)3-4)10-7(11)12/h1-3H,(H2,10,11,12)
InChIKeyYFPZRBFDVJFGPR-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (4-chloro-2-fluorophenyl)carbamodithioic acid?
The IUPAC name of (4-chloro-2-fluorophenyl)carbamodithioic acid (CID 19850349) is (4-chloro-2-fluorophenyl)carbamodithioic acid.
What is the SMILES notation for (4-chloro-2-fluorophenyl)carbamodithioic acid?
The canonical SMILES for (4-chloro-2-fluorophenyl)carbamodithioic acid is Fc1cc(Cl)ccc1NC(=S)S.
What is the InChIKey of (4-chloro-2-fluorophenyl)carbamodithioic acid?
The InChIKey is YFPZRBFDVJFGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNS2/c8-4-1-2-6(5(9)3-4)10-7(11)12/h1-3H,(H2,10,11,12).
What are the key properties of (4-chloro-2-fluorophenyl)carbamodithioic acid?
(4-chloro-2-fluorophenyl)carbamodithioic acid has a molecular weight of 221.71 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)carbamodithioic acid is sourced from PubChem (CID 19850349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).