methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate

C10H19NO2S3 — CID 2831207

IUPACmethyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCCCN(C(=S)SC)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S3/c1-3-4-6-11(10(14)15-2)9-5-7-16(12,13)8-9/h9H,3-8H2,1-2H3
InChIKeyKOILCBJGVGUPAC-UHFFFAOYSA-N
MW281.47 g/mol
LogP1.92
Rot. Bonds4

About methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate

methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 2831207) has the molecular formula C10H19NO2S3 and a molecular weight of 281.47 g/mol. Its IUPAC name is methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID2831207
Molecular FormulaC10H19NO2S3
Molecular Weight281.47 g/mol
Exact Mass281.06
IUPAC Namemethyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCCCN(C(=S)SC)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S3/c1-3-4-6-11(10(14)15-2)9-5-7-16(12,13)8-9/h9H,3-8H2,1-2H3
InChIKeyKOILCBJGVGUPAC-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 2831207) is methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate is CCCCN(C(=S)SC)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is KOILCBJGVGUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S3/c1-3-4-6-11(10(14)15-2)9-5-7-16(12,13)8-9/h9H,3-8H2,1-2H3.
What are the key properties of methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate?
methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 281.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 2831207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).