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

C9H15NO2S3 — CID 21177654

IUPAC(1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate
SMILESCCCCNC(=S)SC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H15NO2S3/c1-2-3-5-10-9(13)14-8-4-6-15(11,12)7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,13)
InChIKeyKHFGMUDZFMJWCA-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.70
Rot. Bonds4

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

(1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate (PubChem CID 21177654) 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-butylcarbamodithioate.

Molecular Properties

Compound Name(1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate
PubChem CID21177654
Molecular FormulaC9H15NO2S3
Molecular Weight265.42 g/mol
Exact Mass265.03
IUPAC Name(1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate
SMILESCCCCNC(=S)SC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H15NO2S3/c1-2-3-5-10-9(13)14-8-4-6-15(11,12)7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,13)
InChIKeyKHFGMUDZFMJWCA-UHFFFAOYSA-N
XLogP1.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate?
The IUPAC name of (1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate (CID 21177654) is (1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate.
What is the SMILES notation for (1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate?
The canonical SMILES for (1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate is CCCCNC(=S)SC1C=CS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate?
The InChIKey is KHFGMUDZFMJWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S3/c1-2-3-5-10-9(13)14-8-4-6-15(11,12)7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,13).
What are the key properties of (1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate?
(1,1-dioxo-2,3-dihydrothiophen-3-yl) N-butylcarbamodithioate has a molecular weight of 265.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 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-butylcarbamodithioate is sourced from PubChem (CID 21177654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).