(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol

C6H11NO3S — CID 6357828

IUPAC(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CC2)C1
InChIInChI=1S/C6H11NO3S/c8-6-4-11(9,10)3-5(6)7-1-2-7/h5-6,8H,1-4H2/t5-,6-/m1/s1
InChIKeyKHGUSBIFYZRKAF-PHDIDXHHSA-N
MW177.22 g/mol
LogP-1.54
Rot. Bonds1

About (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol

(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol (PubChem CID 6357828) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
PubChem CID6357828
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CC2)C1
InChIInChI=1S/C6H11NO3S/c8-6-4-11(9,10)3-5(6)7-1-2-7/h5-6,8H,1-4H2/t5-,6-/m1/s1
InChIKeyKHGUSBIFYZRKAF-PHDIDXHHSA-N
XLogP-1.54
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclopentylpiperazin-1-yl)-1,1-dioxothiolan-3-ol
CID 60968587
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
CID 99976976
(3S,4R)-4-morpholin-4-yl-1,1-dioxothiolan-3-ol
CID 6983471
(3S,4S)-4-(1,4-diazepan-1-yl)-1,1-dioxothiolan-3-ol
CID 126846760
1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 60666013
2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
CID 63339027
tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
CID 29105261
4-(3-methylpyrrolidin-1-yl)-1,1-dioxothiolan-3-ol
CID 61224263
(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 97016337
4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 4798798
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol
CID 103728756

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol (CID 6357828) is (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](N2CC2)C1.
What is the InChIKey of (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is KHGUSBIFYZRKAF-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H11NO3S/c8-6-4-11(9,10)3-5(6)7-1-2-7/h5-6,8H,1-4H2/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol?
(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 177.22 g/mol, XLogP of -1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 6357828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).