prop-2-enyl N-hydroxy-N-methylcarbamodithioate

C5H9NOS2 — CID 54306645

IUPACprop-2-enyl N-hydroxy-N-methylcarbamodithioate
SMILESC=CCSC(=S)N(C)O
InChIInChI=1S/C5H9NOS2/c1-3-4-9-5(8)6(2)7/h3,7H,1,4H2,2H3
InChIKeySHZNCUBFTPFDHU-UHFFFAOYSA-N
MW163.27 g/mol
LogP1.51
Rot. Bonds2

About prop-2-enyl N-hydroxy-N-methylcarbamodithioate

prop-2-enyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 54306645) has the molecular formula C5H9NOS2 and a molecular weight of 163.27 g/mol. Its IUPAC name is prop-2-enyl N-hydroxy-N-methylcarbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-hydroxy-N-methylcarbamodithioate
PubChem CID54306645
Molecular FormulaC5H9NOS2
Molecular Weight163.27 g/mol
Exact Mass163.01
IUPAC Nameprop-2-enyl N-hydroxy-N-methylcarbamodithioate
SMILESC=CCSC(=S)N(C)O
InChIInChI=1S/C5H9NOS2/c1-3-4-9-5(8)6(2)7/h3,7H,1,4H2,2H3
InChIKeySHZNCUBFTPFDHU-UHFFFAOYSA-N
XLogP1.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimethyldithiocarbamic Acid Allyl Ester
CID 257640
prop-1-enyl N-hydroxy-N-methylcarbamodithioate
CID 53985522
(2E)-3-(methylsulfanyl)-2-propenyl dimethyldithiocarbamate
CID 24977375

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of prop-2-enyl N-hydroxy-N-methylcarbamodithioate (CID 54306645) is prop-2-enyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for prop-2-enyl N-hydroxy-N-methylcarbamodithioate is C=CCSC(=S)N(C)O.
What is the InChIKey of prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is SHZNCUBFTPFDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS2/c1-3-4-9-5(8)6(2)7/h3,7H,1,4H2,2H3.
What are the key properties of prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
prop-2-enyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 163.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 54306645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).