prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

C9H15NO2S3 — CID 3784415

IUPACprop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESC=CCSC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO2S3/c1-3-5-14-9(13)10(2)8-4-6-15(11,12)7-8/h3,8H,1,4-7H2,2H3
InChIKeyZWPIDUZXFRPQGB-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.31
Rot. Bonds3

About prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (PubChem CID 3784415) has the molecular formula C9H15NO2S3 and a molecular weight of 265.42 g/mol. Its IUPAC name is prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
PubChem CID3784415
Molecular FormulaC9H15NO2S3
Molecular Weight265.42 g/mol
Exact Mass265.03
IUPAC Nameprop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESC=CCSC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO2S3/c1-3-5-14-9(13)10(2)8-4-6-15(11,12)7-8/h3,8H,1,4-7H2,2H3
InChIKeyZWPIDUZXFRPQGB-UHFFFAOYSA-N
XLogP1.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 40507251
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7470368
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 16564052
(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 3711555
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-[acetyl(prop-2-enyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113158526

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The IUPAC name of prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (CID 3784415) is prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.
What is the SMILES notation for prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The canonical SMILES for prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is C=CCSC(=S)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The InChIKey is ZWPIDUZXFRPQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S3/c1-3-5-14-9(13)10(2)8-4-6-15(11,12)7-8/h3,8H,1,4-7H2,2H3.
What are the key properties of prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate has a molecular weight of 265.42 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is sourced from PubChem (CID 3784415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).