ethyl N-(3-chloro-4-iodophenyl)carbamodithioate

C9H9ClINS2 — CID 3032738

IUPACethyl N-(3-chloro-4-iodophenyl)carbamodithioate
SMILESCCSC(=S)Nc1ccc(I)c(Cl)c1
InChIInChI=1S/C9H9ClINS2/c1-2-14-9(13)12-6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3,(H,12,13)
InChIKeyARSNQYXDCVUAGE-UHFFFAOYSA-N
MW357.67 g/mol
LogP4.39
Rot. Bonds2

About ethyl N-(3-chloro-4-iodophenyl)carbamodithioate

ethyl N-(3-chloro-4-iodophenyl)carbamodithioate (PubChem CID 3032738) has the molecular formula C9H9ClINS2 and a molecular weight of 357.67 g/mol. Its IUPAC name is ethyl N-(3-chloro-4-iodophenyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(3-chloro-4-iodophenyl)carbamodithioate
PubChem CID3032738
Molecular FormulaC9H9ClINS2
Molecular Weight357.67 g/mol
Exact Mass356.89
IUPAC Nameethyl N-(3-chloro-4-iodophenyl)carbamodithioate
SMILESCCSC(=S)Nc1ccc(I)c(Cl)c1
InChIInChI=1S/C9H9ClINS2/c1-2-14-9(13)12-6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3,(H,12,13)
InChIKeyARSNQYXDCVUAGE-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.67
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-chloro-4-iodophenyl)carbamodithioate?
The IUPAC name of ethyl N-(3-chloro-4-iodophenyl)carbamodithioate (CID 3032738) is ethyl N-(3-chloro-4-iodophenyl)carbamodithioate.
What is the SMILES notation for ethyl N-(3-chloro-4-iodophenyl)carbamodithioate?
The canonical SMILES for ethyl N-(3-chloro-4-iodophenyl)carbamodithioate is CCSC(=S)Nc1ccc(I)c(Cl)c1.
What is the InChIKey of ethyl N-(3-chloro-4-iodophenyl)carbamodithioate?
The InChIKey is ARSNQYXDCVUAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClINS2/c1-2-14-9(13)12-6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of ethyl N-(3-chloro-4-iodophenyl)carbamodithioate?
ethyl N-(3-chloro-4-iodophenyl)carbamodithioate has a molecular weight of 357.67 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-chloro-4-iodophenyl)carbamodithioate is sourced from PubChem (CID 3032738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).