(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol

C8H18N2O3S — CID 1383919

IUPAC(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
SMILESCN(C)CCN[C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C8H18N2O3S/c1-10(2)4-3-9-7-5-14(12,13)6-8(7)11/h7-9,11H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyKPDWXLQBRUHJRD-SFYZADRCSA-N
MW222.31 g/mol
LogP-1.70
Rot. Bonds4

About (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol

(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol (PubChem CID 1383919) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
PubChem CID1383919
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Name(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
SMILESCN(C)CCN[C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C8H18N2O3S/c1-10(2)4-3-9-7-5-14(12,13)6-8(7)11/h7-9,11H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyKPDWXLQBRUHJRD-SFYZADRCSA-N
XLogP-1.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
(3S,4S)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-ol
CID 6347761
4-(ethylamino)-1,1-dioxothiolan-3-ol
CID 6484129
(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
CID 6347765
(3S,4R)-4-[[(2S)-2-hydroxypropyl]amino]-1,1-dioxothiolan-3-ol
CID 124709547
4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol
CID 60885293
4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol
CID 63966904
methyl 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propanoate
CID 60719747
N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]methanesulfonamide
CID 60884251
4-(2,2-dimethylpropylamino)-1,1-dioxothiolan-3-ol
CID 61166838
(3R,4R)-4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol
CID 1239637
3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride
CID 44657176

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol (CID 1383919) is (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol is CN(C)CCN[C@@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is KPDWXLQBRUHJRD-SFYZADRCSA-N. The full InChI is InChI=1S/C8H18N2O3S/c1-10(2)4-3-9-7-5-14(12,13)6-8(7)11/h7-9,11H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol?
(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 222.31 g/mol, XLogP of -1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 1383919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).