N-[(1,1-dioxothian-3-yl)methyl]propanamide

C9H17NO3S — CID 138722362

IUPACN-[(1,1-dioxothian-3-yl)methyl]propanamide
SMILESCCC(=O)NCC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-2-9(11)10-6-8-4-3-5-14(12,13)7-8/h8H,2-7H2,1H3,(H,10,11)
InChIKeyJJSQNUAGAJXDHG-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.34
Rot. Bonds3

About N-[(1,1-dioxothian-3-yl)methyl]propanamide

N-[(1,1-dioxothian-3-yl)methyl]propanamide (PubChem CID 138722362) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-[(1,1-dioxothian-3-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-3-yl)methyl]propanamide
PubChem CID138722362
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameN-[(1,1-dioxothian-3-yl)methyl]propanamide
SMILESCCC(=O)NCC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-2-9(11)10-6-8-4-3-5-14(12,13)7-8/h8H,2-7H2,1H3,(H,10,11)
InChIKeyJJSQNUAGAJXDHG-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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Related Compounds

1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide
CID 110848491
1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235143
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
N-[[(3R)-piperidin-1-ium-3-yl]methyl]propanamide
CID 7183073
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61057544
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
N-[(1,1-dioxothiolan-3-yl)methyl]-5-hydroxypentanamide
CID 79210223
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
CID 110706112
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
N-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-3-ylbutanamide
CID 81044187

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-3-yl)methyl]propanamide?
The IUPAC name of N-[(1,1-dioxothian-3-yl)methyl]propanamide (CID 138722362) is N-[(1,1-dioxothian-3-yl)methyl]propanamide.
What is the SMILES notation for N-[(1,1-dioxothian-3-yl)methyl]propanamide?
The canonical SMILES for N-[(1,1-dioxothian-3-yl)methyl]propanamide is CCC(=O)NCC1CCCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothian-3-yl)methyl]propanamide?
The InChIKey is JJSQNUAGAJXDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-2-9(11)10-6-8-4-3-5-14(12,13)7-8/h8H,2-7H2,1H3,(H,10,11).
What are the key properties of N-[(1,1-dioxothian-3-yl)methyl]propanamide?
N-[(1,1-dioxothian-3-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-3-yl)methyl]propanamide is sourced from PubChem (CID 138722362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).