prop-2-ynyl N-hydroxy-N-methylcarbamodithioate

C5H7NOS2 — CID 54381239

IUPACprop-2-ynyl N-hydroxy-N-methylcarbamodithioate
SMILESC#CCSC(=S)N(C)O
InChIInChI=1S/C5H7NOS2/c1-3-4-9-5(8)6(2)7/h1,7H,4H2,2H3
InChIKeyVAAXYMSDLYTQCV-UHFFFAOYSA-N
MW161.25 g/mol
LogP0.96
Rot. Bonds1

About prop-2-ynyl N-hydroxy-N-methylcarbamodithioate

prop-2-ynyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 54381239) has the molecular formula C5H7NOS2 and a molecular weight of 161.25 g/mol. Its IUPAC name is prop-2-ynyl N-hydroxy-N-methylcarbamodithioate.

Molecular Properties

Compound Nameprop-2-ynyl N-hydroxy-N-methylcarbamodithioate
PubChem CID54381239
Molecular FormulaC5H7NOS2
Molecular Weight161.25 g/mol
Exact Mass161.00
IUPAC Nameprop-2-ynyl N-hydroxy-N-methylcarbamodithioate
SMILESC#CCSC(=S)N(C)O
InChIInChI=1S/C5H7NOS2/c1-3-4-9-5(8)6(2)7/h1,7H,4H2,2H3
InChIKeyVAAXYMSDLYTQCV-UHFFFAOYSA-N
XLogP0.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of prop-2-ynyl N-hydroxy-N-methylcarbamodithioate (CID 54381239) is prop-2-ynyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for prop-2-ynyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for prop-2-ynyl N-hydroxy-N-methylcarbamodithioate is C#CCSC(=S)N(C)O.
What is the InChIKey of prop-2-ynyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is VAAXYMSDLYTQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS2/c1-3-4-9-5(8)6(2)7/h1,7H,4H2,2H3.
What are the key properties of prop-2-ynyl N-hydroxy-N-methylcarbamodithioate?
prop-2-ynyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 161.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 54381239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).