(1,1-dioxothiolan-3-yl)carbamodithioic acid

C5H9NO2S3 — CID 2770187

IUPAC(1,1-dioxothiolan-3-yl)carbamodithioic acid
SMILESO=S1(=O)CCC(NC(=S)S)C1
InChIInChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)
InChIKeyUEKOYEYXLALUCZ-UHFFFAOYSA-N
MW211.33 g/mol
LogP-0.02
Rot. Bonds1

About (1,1-dioxothiolan-3-yl)carbamodithioic acid

(1,1-dioxothiolan-3-yl)carbamodithioic acid (PubChem CID 2770187) has the molecular formula C5H9NO2S3 and a molecular weight of 211.33 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)carbamodithioic acid.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)carbamodithioic acid
PubChem CID2770187
Molecular FormulaC5H9NO2S3
Molecular Weight211.33 g/mol
Exact Mass210.98
IUPAC Name(1,1-dioxothiolan-3-yl)carbamodithioic acid
SMILESO=S1(=O)CCC(NC(=S)S)C1
InChIInChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)
InChIKeyUEKOYEYXLALUCZ-UHFFFAOYSA-N
XLogP-0.02
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-Dioxo-1lambda6-thiolan-3-yl)thiourea
CID 2831200
3-(Ethylamino)tetrahydrothiophene 1,1-dioxide
CID 2772117
Propyl 1,1-dioxidotetrahydrothien-3-yldithiocarbamate
CID 2831153
Tetrahydro-N-methylthiophen-3-amine 1,1-dioxide
CID 2736805
3-(Methylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 2770817
3-[(Butylthiothioxomethyl)amino]thiolane-1,1-dione
CID 2831155
(1,1-Dioxidotetrahydrothiophen-3-yl)carbamodithioate
CID 3094471
3-(Propylamino)-1lambda6-thiolane-1,1-dione
CID 3703923
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylthiourea
CID 2831168
3-[(Ethylthiothioxomethyl)amino]-1-hydroxythiolan-1-one
CID 3093519
Potassium 3-sulfolanyldithiocarbamate
CID 6336046
(1,1-Dioxothiolan-3-yl)-methylazanium;chloride
CID 2736804

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)carbamodithioic acid?
The IUPAC name of (1,1-dioxothiolan-3-yl)carbamodithioic acid (CID 2770187) is (1,1-dioxothiolan-3-yl)carbamodithioic acid.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)carbamodithioic acid?
The canonical SMILES for (1,1-dioxothiolan-3-yl)carbamodithioic acid is O=S1(=O)CCC(NC(=S)S)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)carbamodithioic acid?
The InChIKey is UEKOYEYXLALUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10).
What are the key properties of (1,1-dioxothiolan-3-yl)carbamodithioic acid?
(1,1-dioxothiolan-3-yl)carbamodithioic acid has a molecular weight of 211.33 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)carbamodithioic acid is sourced from PubChem (CID 2770187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).