N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide

C9H17NO3S — CID 3709918

IUPACN-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-7(2)5-9(11)10-8-3-4-14(12,13)6-8/h7-8H,3-6H2,1-2H3,(H,10,11)
InChIKeyCTRPPDYHICRPOF-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.34
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide

N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide (PubChem CID 3709918) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
PubChem CID3709918
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-7(2)5-9(11)10-8-3-4-14(12,13)6-8/h7-8H,3-6H2,1-2H3,(H,10,11)
InChIKeyCTRPPDYHICRPOF-UHFFFAOYSA-N
XLogP0.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide (CID 3709918) is N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide is CC(C)CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The InChIKey is CTRPPDYHICRPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(2)5-9(11)10-8-3-4-14(12,13)6-8/h7-8H,3-6H2,1-2H3,(H,10,11).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide has a molecular weight of 219.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide is sourced from PubChem (CID 3709918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).