methyl N-(2-hydroxyethyl)carbamodithioate

C4H9NOS2 — CID 13277332

IUPACmethyl N-(2-hydroxyethyl)carbamodithioate
SMILESCSC(=S)NCCO
InChIInChI=1S/C4H9NOS2/c1-8-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)
InChIKeyGJUIUIJPXQCMFE-UHFFFAOYSA-N
MW151.26 g/mol
LogP0.22
Rot. Bonds2

About methyl N-(2-hydroxyethyl)carbamodithioate

methyl N-(2-hydroxyethyl)carbamodithioate (PubChem CID 13277332) has the molecular formula C4H9NOS2 and a molecular weight of 151.26 g/mol. Its IUPAC name is methyl N-(2-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(2-hydroxyethyl)carbamodithioate
PubChem CID13277332
Molecular FormulaC4H9NOS2
Molecular Weight151.26 g/mol
Exact Mass151.01
IUPAC Namemethyl N-(2-hydroxyethyl)carbamodithioate
SMILESCSC(=S)NCCO
InChIInChI=1S/C4H9NOS2/c1-8-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)
InChIKeyGJUIUIJPXQCMFE-UHFFFAOYSA-N
XLogP0.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.26
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-(2-hydroxyethyl)carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-hydroxyethyl)carbamodithioate?
The IUPAC name of methyl N-(2-hydroxyethyl)carbamodithioate (CID 13277332) is methyl N-(2-hydroxyethyl)carbamodithioate.
What is the SMILES notation for methyl N-(2-hydroxyethyl)carbamodithioate?
The canonical SMILES for methyl N-(2-hydroxyethyl)carbamodithioate is CSC(=S)NCCO.
What is the InChIKey of methyl N-(2-hydroxyethyl)carbamodithioate?
The InChIKey is GJUIUIJPXQCMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS2/c1-8-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7).
What are the key properties of methyl N-(2-hydroxyethyl)carbamodithioate?
methyl N-(2-hydroxyethyl)carbamodithioate has a molecular weight of 151.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 13277332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).