propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate

C8H15NO2S3 — CID 2831156

IUPACpropan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCC(C)SC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S3/c1-6(2)13-8(12)9-7-3-4-14(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,9,12)
InChIKeyMXPDQAHTHLGMCH-UHFFFAOYSA-N
MW253.41 g/mol
LogP1.19
Rot. Bonds2

About propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate

propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 2831156) has the molecular formula C8H15NO2S3 and a molecular weight of 253.41 g/mol. Its IUPAC name is propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Namepropan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID2831156
Molecular FormulaC8H15NO2S3
Molecular Weight253.41 g/mol
Exact Mass253.03
IUPAC Namepropan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCC(C)SC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S3/c1-6(2)13-8(12)9-7-3-4-14(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,9,12)
InChIKeyMXPDQAHTHLGMCH-UHFFFAOYSA-N
XLogP1.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 2831156) is propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate is CC(C)SC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is MXPDQAHTHLGMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S3/c1-6(2)13-8(12)9-7-3-4-14(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,9,12).
What are the key properties of propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 253.41 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 2831156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).