O-ethyl N-(iodomethyl)carbamothioate

C4H8INOS — CID 118884365

IUPACO-ethyl N-(iodomethyl)carbamothioate
SMILESCCOC(=S)NCI
InChIInChI=1S/C4H8INOS/c1-2-7-4(8)6-3-5/h2-3H2,1H3,(H,6,8)
InChIKeyOAVVJMPLUWPGSZ-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.29
Rot. Bonds2

About O-ethyl N-(iodomethyl)carbamothioate

O-ethyl N-(iodomethyl)carbamothioate (PubChem CID 118884365) has the molecular formula C4H8INOS and a molecular weight of 245.08 g/mol. Its IUPAC name is O-ethyl N-(iodomethyl)carbamothioate.

Molecular Properties

Compound NameO-ethyl N-(iodomethyl)carbamothioate
PubChem CID118884365
Molecular FormulaC4H8INOS
Molecular Weight245.08 g/mol
Exact Mass244.94
IUPAC NameO-ethyl N-(iodomethyl)carbamothioate
SMILESCCOC(=S)NCI
InChIInChI=1S/C4H8INOS/c1-2-7-4(8)6-3-5/h2-3H2,1H3,(H,6,8)
InChIKeyOAVVJMPLUWPGSZ-UHFFFAOYSA-N
XLogP1.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl N-(iodomethyl)carbamothioate?
The IUPAC name of O-ethyl N-(iodomethyl)carbamothioate (CID 118884365) is O-ethyl N-(iodomethyl)carbamothioate.
What is the SMILES notation for O-ethyl N-(iodomethyl)carbamothioate?
The canonical SMILES for O-ethyl N-(iodomethyl)carbamothioate is CCOC(=S)NCI.
What is the InChIKey of O-ethyl N-(iodomethyl)carbamothioate?
The InChIKey is OAVVJMPLUWPGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8INOS/c1-2-7-4(8)6-3-5/h2-3H2,1H3,(H,6,8).
What are the key properties of O-ethyl N-(iodomethyl)carbamothioate?
O-ethyl N-(iodomethyl)carbamothioate has a molecular weight of 245.08 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-(iodomethyl)carbamothioate is sourced from PubChem (CID 118884365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).