(1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate

C9H15NO2S3 — CID 3699587

IUPAC(1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H15NO2S3/c1-3-10(4-2)9(13)14-8-5-6-15(11,12)7-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeySIOMLFZWZFMYBL-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.66
Rot. Bonds3

About (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate

(1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate (PubChem CID 3699587) has the molecular formula C9H15NO2S3 and a molecular weight of 265.42 g/mol. Its IUPAC name is (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate
PubChem CID3699587
Molecular FormulaC9H15NO2S3
Molecular Weight265.42 g/mol
Exact Mass265.03
IUPAC Name(1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H15NO2S3/c1-3-10(4-2)9(13)14-8-5-6-15(11,12)7-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeySIOMLFZWZFMYBL-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate
CID 40524807
[(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate
CID 40524804
(5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate
CID 3835435
3-hexylsulfanyl-2,3-dihydrothiophene 1,1-dioxide
CID 3760753
[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl] carbamimidothioate
CID 51421535
(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate
CID 71421725
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-ethyl-N-(2-ethylbutyl)acetamide
CID 136576884
[amino-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)sulfanyl]methylidene]-formamidoazanium
CID 135460908
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
CID 94870764
O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 43827766
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
(3-oxocyclohexyl) N,N-diethylcarbamodithioate
CID 11586818

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate?
The IUPAC name of (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate (CID 3699587) is (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC1C=CS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate?
The InChIKey is SIOMLFZWZFMYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S3/c1-3-10(4-2)9(13)14-8-5-6-15(11,12)7-8/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate?
(1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate has a molecular weight of 265.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 3699587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).