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

C8H15NO2S3 — CID 2831153

IUPACpropyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S3/c1-2-4-13-8(12)9-7-3-5-14(10,11)6-7/h7H,2-6H2,1H3,(H,9,12)
InChIKeyJJBRKDPOXLAAGG-UHFFFAOYSA-N
MW253.41 g/mol
LogP1.19
Rot. Bonds3

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

propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 2831153) has the molecular formula C8H15NO2S3 and a molecular weight of 253.41 g/mol. Its IUPAC name is propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Namepropyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID2831153
Molecular FormulaC8H15NO2S3
Molecular Weight253.41 g/mol
Exact Mass253.03
IUPAC Namepropyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S3/c1-2-4-13-8(12)9-7-3-5-14(10,11)6-7/h7H,2-6H2,1H3,(H,9,12)
InChIKeyJJBRKDPOXLAAGG-UHFFFAOYSA-N
XLogP1.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
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 propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 2831153) is propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is CCCSC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is JJBRKDPOXLAAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S3/c1-2-4-13-8(12)9-7-3-5-14(10,11)6-7/h7H,2-6H2,1H3,(H,9,12).
What are the key properties of propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 253.41 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 2831153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).