N-(1,1-dioxothiolan-3-yl)propan-1-imine

C7H13NO2S — CID 18801472

IUPACN-(1,1-dioxothiolan-3-yl)propan-1-imine
SMILESCC/C=N/C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h4,7H,2-3,5-6H2,1H3/b8-4+
InChIKeyILMLNMHDIJBTPG-XBXARRHUSA-N
MW175.25 g/mol
LogP0.65
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)propan-1-imine

N-(1,1-dioxothiolan-3-yl)propan-1-imine (PubChem CID 18801472) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)propan-1-imine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)propan-1-imine
PubChem CID18801472
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)propan-1-imine
SMILESCC/C=N/C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h4,7H,2-3,5-6H2,1H3/b8-4+
InChIKeyILMLNMHDIJBTPG-XBXARRHUSA-N
XLogP0.65
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7-Tetrahydro-1,4-thiazepine 1,1-dioxide
CID 22562113
6-methyl-3,6-dihydro-2H-1,4-thiazine 1,1-dioxide
CID 68099576
3-methyl-3,6-dihydro-2H-1,4-thiazine 1,1-dioxide
CID 68099597
3,6,6-Trimethyl-2,3-dihydro-1,4-thiazine 1,1-dioxide
CID 117873282
2,6-dimethyl-3,6-dihydro-2H-1,4-thiazine 1,1-dioxide
CID 140804198
N-methyl-1,1-dioxothiolan-3-imine
CID 146563706
N-methyl-3-methylsulfonylpropan-1-imine
CID 149342112
N-(1,1-dioxothiolan-3-yl)ethanimine oxide
CID 164181388
N-methyl-1,1-dioxothiolan-2-imine
CID 175891215
N-(1,1-dioxothiolan-3-yl)ethanimine
CID 18801465
N-(3-methyl-1,1-dioxothiolan-3-yl)ethanimine
CID 18801473
N-(3-methyl-1,1-dioxothiolan-3-yl)propan-1-imine
CID 18801478

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)propan-1-imine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)propan-1-imine (CID 18801472) is N-(1,1-dioxothiolan-3-yl)propan-1-imine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)propan-1-imine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)propan-1-imine is CC/C=N/C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)propan-1-imine?
The InChIKey is ILMLNMHDIJBTPG-XBXARRHUSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h4,7H,2-3,5-6H2,1H3/b8-4+.
What are the key properties of N-(1,1-dioxothiolan-3-yl)propan-1-imine?
N-(1,1-dioxothiolan-3-yl)propan-1-imine has a molecular weight of 175.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)propan-1-imine is sourced from PubChem (CID 18801472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).