sulfanyl (Z)-N-methylbut-2-enimidothioate

C5H9NS2 — CID 126592725

IUPACsulfanyl (Z)-N-methylbut-2-enimidothioate
SMILESC/C=C\C(=N\C)SS
InChIInChI=1S/C5H9NS2/c1-3-4-5(6-2)8-7/h3-4,7H,1-2H3/b4-3-,6-5-
InChIKeyLGFANGLUXSEQOL-OUPQRBNQSA-N
MW147.27 g/mol
LogP2.17
Rot. Bonds1

About sulfanyl (Z)-N-methylbut-2-enimidothioate

sulfanyl (Z)-N-methylbut-2-enimidothioate (PubChem CID 126592725) has the molecular formula C5H9NS2 and a molecular weight of 147.27 g/mol. Its IUPAC name is sulfanyl (Z)-N-methylbut-2-enimidothioate.

Molecular Properties

Compound Namesulfanyl (Z)-N-methylbut-2-enimidothioate
PubChem CID126592725
Molecular FormulaC5H9NS2
Molecular Weight147.27 g/mol
Exact Mass147.02
IUPAC Namesulfanyl (Z)-N-methylbut-2-enimidothioate
SMILESC/C=C\C(=N\C)SS
InChIInChI=1S/C5H9NS2/c1-3-4-5(6-2)8-7/h3-4,7H,1-2H3/b4-3-,6-5-
InChIKeyLGFANGLUXSEQOL-OUPQRBNQSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sulfanyl (Z)-N-methylbut-2-enimidothioate 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 sulfanyl (Z)-N-methylbut-2-enimidothioate?
The IUPAC name of sulfanyl (Z)-N-methylbut-2-enimidothioate (CID 126592725) is sulfanyl (Z)-N-methylbut-2-enimidothioate.
What is the SMILES notation for sulfanyl (Z)-N-methylbut-2-enimidothioate?
The canonical SMILES for sulfanyl (Z)-N-methylbut-2-enimidothioate is C/C=C\C(=N\C)SS.
What is the InChIKey of sulfanyl (Z)-N-methylbut-2-enimidothioate?
The InChIKey is LGFANGLUXSEQOL-OUPQRBNQSA-N. The full InChI is InChI=1S/C5H9NS2/c1-3-4-5(6-2)8-7/h3-4,7H,1-2H3/b4-3-,6-5-.
What are the key properties of sulfanyl (Z)-N-methylbut-2-enimidothioate?
sulfanyl (Z)-N-methylbut-2-enimidothioate has a molecular weight of 147.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl (Z)-N-methylbut-2-enimidothioate is sourced from PubChem (CID 126592725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).