N-[(1,1-dioxothian-4-yl)methyl]propanamide

C9H17NO3S — CID 130249347

IUPACN-[(1,1-dioxothian-4-yl)methyl]propanamide
SMILESCCC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO3S/c1-2-9(11)10-7-8-3-5-14(12,13)6-4-8/h8H,2-7H2,1H3,(H,10,11)
InChIKeyKUNYHJKXDBINQO-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.34
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]propanamide

N-[(1,1-dioxothian-4-yl)methyl]propanamide (PubChem CID 130249347) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]propanamide
PubChem CID130249347
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]propanamide
SMILESCCC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO3S/c1-2-9(11)10-7-8-3-5-14(12,13)6-4-8/h8H,2-7H2,1H3,(H,10,11)
InChIKeyKUNYHJKXDBINQO-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-dioxothian-4-yl)methyl]propanamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]propanamide (CID 130249347) is N-[(1,1-dioxothian-4-yl)methyl]propanamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]propanamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]propanamide is CCC(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]propanamide?
The InChIKey is KUNYHJKXDBINQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-2-9(11)10-7-8-3-5-14(12,13)6-4-8/h8H,2-7H2,1H3,(H,10,11).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]propanamide?
N-[(1,1-dioxothian-4-yl)methyl]propanamide 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-dioxothian-4-yl)methyl]propanamide is sourced from PubChem (CID 130249347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).