N-but-3-enyl-1,1-dioxothietan-3-amine

C7H13NO2S — CID 131227405

IUPACN-but-3-enyl-1,1-dioxothietan-3-amine
SMILESC=CCCNC1CS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c1-2-3-4-8-7-5-11(9,10)6-7/h2,7-8H,1,3-6H2
InChIKeyZWSCSSSAHXGNLB-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.05
Rot. Bonds4

About N-but-3-enyl-1,1-dioxothietan-3-amine

N-but-3-enyl-1,1-dioxothietan-3-amine (PubChem CID 131227405) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is N-but-3-enyl-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-but-3-enyl-1,1-dioxothietan-3-amine
PubChem CID131227405
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameN-but-3-enyl-1,1-dioxothietan-3-amine
SMILESC=CCCNC1CS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c1-2-3-4-8-7-5-11(9,10)6-7/h2,7-8H,1,3-6H2
InChIKeyZWSCSSSAHXGNLB-UHFFFAOYSA-N
XLogP-0.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-1,1-dioxothietan-3-amine?
The IUPAC name of N-but-3-enyl-1,1-dioxothietan-3-amine (CID 131227405) is N-but-3-enyl-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-but-3-enyl-1,1-dioxothietan-3-amine?
The canonical SMILES for N-but-3-enyl-1,1-dioxothietan-3-amine is C=CCCNC1CS(=O)(=O)C1.
What is the InChIKey of N-but-3-enyl-1,1-dioxothietan-3-amine?
The InChIKey is ZWSCSSSAHXGNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-2-3-4-8-7-5-11(9,10)6-7/h2,7-8H,1,3-6H2.
What are the key properties of N-but-3-enyl-1,1-dioxothietan-3-amine?
N-but-3-enyl-1,1-dioxothietan-3-amine has a molecular weight of 175.25 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-1,1-dioxothietan-3-amine is sourced from PubChem (CID 131227405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).