N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide

C9H15NO3S — CID 139020035

IUPACN-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide
SMILESC=CC(=O)NC1CCS(=O)(=O)C(C)C1
InChIInChI=1S/C9H15NO3S/c1-3-9(11)10-8-4-5-14(12,13)7(2)6-8/h3,7-8H,1,4-6H2,2H3,(H,10,11)
InChIKeyQDDZDDRSDOXZFX-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.25
Rot. Bonds2

About N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide

N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide (PubChem CID 139020035) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide
PubChem CID139020035
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC NameN-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide
SMILESC=CC(=O)NC1CCS(=O)(=O)C(C)C1
InChIInChI=1S/C9H15NO3S/c1-3-9(11)10-8-4-5-14(12,13)7(2)6-8/h3,7-8H,1,4-6H2,2H3,(H,10,11)
InChIKeyQDDZDDRSDOXZFX-UHFFFAOYSA-N
XLogP0.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide?
The IUPAC name of N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide (CID 139020035) is N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide.
What is the SMILES notation for N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide?
The canonical SMILES for N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide is C=CC(=O)NC1CCS(=O)(=O)C(C)C1.
What is the InChIKey of N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide?
The InChIKey is QDDZDDRSDOXZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-9(11)10-8-4-5-14(12,13)7(2)6-8/h3,7-8H,1,4-6H2,2H3,(H,10,11).
What are the key properties of N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide?
N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide has a molecular weight of 217.29 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide is sourced from PubChem (CID 139020035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).