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

C8H15NO2S3 — CID 40500494

IUPACpropan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
SMILESCC(C)SC(=S)N[C@@H]1CCS(=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)/t7-/m1/s1
InChIKeyMXPDQAHTHLGMCH-SSDOTTSWSA-N
MW253.41 g/mol
LogP1.19
Rot. Bonds2

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

propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate (PubChem CID 40500494) has the molecular formula C8H15NO2S3 and a molecular weight of 253.41 g/mol. Its IUPAC name is propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate.

Molecular Properties

Compound Namepropan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
PubChem CID40500494
Molecular FormulaC8H15NO2S3
Molecular Weight253.41 g/mol
Exact Mass253.03
IUPAC Namepropan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
SMILESCC(C)SC(=S)N[C@@H]1CCS(=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)/t7-/m1/s1
InChIKeyMXPDQAHTHLGMCH-SSDOTTSWSA-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'}

Analyze propan-2-yl N-[(3R)-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

Related Compounds

O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
CID 9373280
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
CID 9373279
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine
CID 170117431
octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 3347206
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate?
The IUPAC name of propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate (CID 40500494) is propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate.
What is the SMILES notation for propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate?
The canonical SMILES for propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate is CC(C)SC(=S)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate?
The InChIKey is MXPDQAHTHLGMCH-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate?
propan-2-yl N-[(3R)-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-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate is sourced from PubChem (CID 40500494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).