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

C8H13NO2S3 — CID 2831167

IUPACprop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESC=CCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO2S3/c1-2-4-13-8(12)9-7-3-5-14(10,11)6-7/h2,7H,1,3-6H2,(H,9,12)
InChIKeyXSVBWDCASLHCEV-UHFFFAOYSA-N
MW251.40 g/mol
LogP0.97
Rot. Bonds3

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

prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 2831167) has the molecular formula C8H13NO2S3 and a molecular weight of 251.40 g/mol. Its IUPAC name is prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID2831167
Molecular FormulaC8H13NO2S3
Molecular Weight251.40 g/mol
Exact Mass251.01
IUPAC Nameprop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESC=CCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO2S3/c1-2-4-13-8(12)9-7-3-5-14(10,11)6-7/h2,7H,1,3-6H2,(H,9,12)
InChIKeyXSVBWDCASLHCEV-UHFFFAOYSA-N
XLogP0.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
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

Propyl 1,1-dioxidotetrahydrothien-3-yldithiocarbamate
CID 2831153
3-(Allylamino)tetrahydrothiophene 1,1-dioxide
CID 315892
3-[(Butylthiothioxomethyl)amino]thiolane-1,1-dione
CID 2831155
(1,1-Dioxido-2,5-dihydro-3-thienyl)methyl 1,1-dioxidotetrahydro-3-thienyldithiocarbamate
CID 3722386
3-[(Ethylthiothioxomethyl)amino]-1-hydroxythiolan-1-one
CID 3093519
Isopropyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate
CID 2831156
(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 3650678
3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione
CID 3784415
N-(prop-2-en-1-yl)tetrahydrothiophen-3-aminium 1,1-dioxide
CID 3834709
3-[(Methylthiothioxomethyl)amino]thiolane-1,1-dione
CID 5148529
1-(1,1-Dioxothiolan-3-yl)-3-prop-2-enylthiourea
CID 5199920
1,1-Dioxo-N-(prop-2-en-1-yl)-1lambda~6~-thiolan-3-aminium
CID 7032717

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 2831167) is prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is C=CCSC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is XSVBWDCASLHCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S3/c1-2-4-13-8(12)9-7-3-5-14(10,11)6-7/h2,7H,1,3-6H2,(H,9,12).
What are the key properties of prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
prop-2-enyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 251.40 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 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)carbamodithioate is sourced from PubChem (CID 2831167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).