2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide

C11H20N2O6S — CID 7047075

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide
SMILESO=C(NCCO)C(C(=O)NCCO)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O6S/c14-4-2-12-10(16)9(11(17)13-3-5-15)8-1-6-20(18,19)7-8/h8-9,14-15H,1-7H2,(H,12,16)(H,13,17)/t8-/m1/s1
InChIKeyJBPRPMMLWZVNGV-MRVPVSSYSA-N
MW308.36 g/mol
LogP-2.75
Rot. Bonds7

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide (PubChem CID 7047075) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide
PubChem CID7047075
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide
SMILESO=C(NCCO)C(C(=O)NCCO)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O6S/c14-4-2-12-10(16)9(11(17)13-3-5-15)8-1-6-20(18,19)7-8/h8-9,14-15H,1-7H2,(H,12,16)(H,13,17)/t8-/m1/s1
InChIKeyJBPRPMMLWZVNGV-MRVPVSSYSA-N
XLogP-2.75
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxothiolan-3-yl)propanediamide
CID 3152336
2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-hydroxyethyl)oxamide
CID 108526920
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
2-(1,1-dioxothiolan-3-yl)propanoate
CID 57370501
1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117234633
2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
CID 165476580
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
2-cyclopentyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110419542

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide (CID 7047075) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide is O=C(NCCO)C(C(=O)NCCO)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide?
The InChIKey is JBPRPMMLWZVNGV-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H20N2O6S/c14-4-2-12-10(16)9(11(17)13-3-5-15)8-1-6-20(18,19)7-8/h8-9,14-15H,1-7H2,(H,12,16)(H,13,17)/t8-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide has a molecular weight of 308.36 g/mol, XLogP of -2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide is sourced from PubChem (CID 7047075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).