(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol

C12H17NO3S — CID 126846713

IUPAC(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
SMILESCCN(c1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C12H17NO3S/c1-2-13(10-6-4-3-5-7-10)11-8-17(15,16)9-12(11)14/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyTUNIDWMBLWHLCP-VXGBXAGGSA-N
MW255.34 g/mol
LogP0.67
Rot. Bonds3

About (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol

(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol (PubChem CID 126846713) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
PubChem CID126846713
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
SMILESCCN(c1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C12H17NO3S/c1-2-13(10-6-4-3-5-7-10)11-8-17(15,16)9-12(11)14/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyTUNIDWMBLWHLCP-VXGBXAGGSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol
CID 61104727
3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
CID 60884039
(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
trans-(1R,2R)-2-(N-ethylanilino)cycloheptan-1-ol
CID 10681161
trans-(1S,2S)-2-(N-ethylanilino)cycloheptan-1-ol
CID 100955701
N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
CID 99977195
4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 60665827
(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
CID 129367138
(4R,5R)-5-(N-ethylanilino)-2,2-dimethyloxan-4-ol
CID 118038763
2-N-ethyl-2-N-phenylcyclohexane-1,2-diamine
CID 60725521
N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide
CID 102565917

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol (CID 126846713) is (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol is CCN(c1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is TUNIDWMBLWHLCP-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-13(10-6-4-3-5-7-10)11-8-17(15,16)9-12(11)14/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol?
(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 255.34 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 126846713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).