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

C9H17NO2S3 — CID 2831155

IUPACbutyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCCCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S3/c1-2-3-5-14-9(13)10-8-4-6-15(11,12)7-8/h8H,2-7H2,1H3,(H,10,13)
InChIKeyQSGNHKKTKNNSEW-UHFFFAOYSA-N
MW267.44 g/mol
LogP1.58
Rot. Bonds4

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

butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 2831155) has the molecular formula C9H17NO2S3 and a molecular weight of 267.44 g/mol. Its IUPAC name is butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Namebutyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID2831155
Molecular FormulaC9H17NO2S3
Molecular Weight267.44 g/mol
Exact Mass267.04
IUPAC Namebutyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCCCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S3/c1-2-3-5-14-9(13)10-8-4-6-15(11,12)7-8/h8H,2-7H2,1H3,(H,10,13)
InChIKeyQSGNHKKTKNNSEW-UHFFFAOYSA-N
XLogP1.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 51.58
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'}

Analyze butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 2831155) is butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is CCCCSC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is QSGNHKKTKNNSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S3/c1-2-3-5-14-9(13)10-8-4-6-15(11,12)7-8/h8H,2-7H2,1H3,(H,10,13).
What are the key properties of butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 267.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 2831155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).