2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate

C9H9Cl2NOS2 — CID 5032965

IUPAC2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate
SMILESOCCSC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NOS2/c10-7-2-1-6(5-8(7)11)12-9(14)15-4-3-13/h1-2,5,13H,3-4H2,(H,12,14)
InChIKeyROMAARXNRNNPSD-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.42
Rot. Bonds3

About 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate

2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate (PubChem CID 5032965) has the molecular formula C9H9Cl2NOS2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate.

Molecular Properties

Compound Name2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate
PubChem CID5032965
Molecular FormulaC9H9Cl2NOS2
Molecular Weight282.22 g/mol
Exact Mass280.95
IUPAC Name2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate
SMILESOCCSC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NOS2/c10-7-2-1-6(5-8(7)11)12-9(14)15-4-3-13/h1-2,5,13H,3-4H2,(H,12,14)
InChIKeyROMAARXNRNNPSD-UHFFFAOYSA-N
XLogP3.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate?
The IUPAC name of 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate (CID 5032965) is 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate.
What is the SMILES notation for 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate?
The canonical SMILES for 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate is OCCSC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate?
The InChIKey is ROMAARXNRNNPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NOS2/c10-7-2-1-6(5-8(7)11)12-9(14)15-4-3-13/h1-2,5,13H,3-4H2,(H,12,14).
What are the key properties of 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate?
2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate has a molecular weight of 282.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-(3,4-dichlorophenyl)carbamodithioate is sourced from PubChem (CID 5032965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).