(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid

C8H13NO2S3 — CID 2772245

IUPAC(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid
SMILESC=CCN(C(=S)S)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO2S3/c1-2-4-9(8(12)13)7-3-5-14(10,11)6-7/h2,7H,1,3-6H2,(H,12,13)
InChIKeyYHCZWNWNNPDPJP-UHFFFAOYSA-N
MW251.40 g/mol
LogP0.88
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid

(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid (PubChem CID 2772245) has the molecular formula C8H13NO2S3 and a molecular weight of 251.40 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid
PubChem CID2772245
Molecular FormulaC8H13NO2S3
Molecular Weight251.40 g/mol
Exact Mass251.01
IUPAC Name(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid
SMILESC=CCN(C(=S)S)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO2S3/c1-2-4-9(8(12)13)7-3-5-14(10,11)6-7/h2,7H,1,3-6H2,(H,12,13)
InChIKeyYHCZWNWNNPDPJP-UHFFFAOYSA-N
XLogP0.88
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid?
The IUPAC name of (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid (CID 2772245) is (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid is C=CCN(C(=S)S)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid?
The InChIKey is YHCZWNWNNPDPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S3/c1-2-4-9(8(12)13)7-3-5-14(10,11)6-7/h2,7H,1,3-6H2,(H,12,13).
What are the key properties of (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid?
(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid has a molecular weight of 251.40 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid is sourced from PubChem (CID 2772245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).