(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol

C7H11NO3S — CID 51889343

IUPAC(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol
SMILESC#CCN[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C7H11NO3S/c1-2-3-8-6-4-12(10,11)5-7(6)9/h1,6-9H,3-5H2/t6-,7-/m0/s1
InChIKeySNJVKENPYDRUAO-BQBZGAKWSA-N
MW189.24 g/mol
LogP-1.63
Rot. Bonds2

About (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol

(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol (PubChem CID 51889343) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol
PubChem CID51889343
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol
SMILESC#CCN[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C7H11NO3S/c1-2-3-8-6-4-12(10,11)5-7(6)9/h1,6-9H,3-5H2/t6-,7-/m0/s1
InChIKeySNJVKENPYDRUAO-BQBZGAKWSA-N
XLogP-1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylamino)-1,1-dioxothiolan-3-ol
CID 6484129
4-(hex-5-ynylamino)-1,1-dioxothiolan-3-ol
CID 103757451
4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol
CID 114616796
(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
2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 6354533
(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 (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol?
The IUPAC name of (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol (CID 51889343) is (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol.
What is the SMILES notation for (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol?
The canonical SMILES for (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol is C#CCN[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol?
The InChIKey is SNJVKENPYDRUAO-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-3-8-6-4-12(10,11)5-7(6)9/h1,6-9H,3-5H2/t6-,7-/m0/s1.
What are the key properties of (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol?
(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol has a molecular weight of 189.24 g/mol, XLogP of -1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol is sourced from PubChem (CID 51889343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).