4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol

C8H15NO3S — CID 114616796

IUPAC4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol
SMILESC=C(C)CNC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H15NO3S/c1-6(2)3-9-7-4-13(11,12)5-8(7)10/h7-10H,1,3-5H2,2H3
InChIKeyDLEIDVYNGXCXEG-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.69
Rot. Bonds3

About 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol

4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol (PubChem CID 114616796) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol
PubChem CID114616796
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol
SMILESC=C(C)CNC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H15NO3S/c1-6(2)3-9-7-4-13(11,12)5-8(7)10/h7-10H,1,3-5H2,2H3
InChIKeyDLEIDVYNGXCXEG-UHFFFAOYSA-N
XLogP-0.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 6354533
4-(ethylamino)-1,1-dioxothiolan-3-ol
CID 6484129
(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol
CID 51889343
(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
4-(2,2-dimethylpropylamino)-1,1-dioxothiolan-3-ol
CID 61166838
(3R,4R)-4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol
CID 1239637
(3S,4R)-4-[[(2S)-2-hydroxypropyl]amino]-1,1-dioxothiolan-3-ol
CID 124709547
4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol
CID 79552365
(3S,4S)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-ol
CID 6347761
(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
CID 1383919
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
CID 6347765

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol (CID 114616796) is 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol is C=C(C)CNC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is DLEIDVYNGXCXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(2)3-9-7-4-13(11,12)5-8(7)10/h7-10H,1,3-5H2,2H3.
What are the key properties of 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol?
4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 205.28 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 114616796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).