(3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol

C12H24N2O3S — CID 50956231

IUPAC(3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol
SMILESCCN1CCC(N(C)[C@@H]2CS(=O)(=O)C[C@H]2O)CC1
InChIInChI=1S/C12H24N2O3S/c1-3-14-6-4-10(5-7-14)13(2)11-8-18(16,17)9-12(11)15/h10-12,15H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyPJKWSOFWSXBLKE-VXGBXAGGSA-N
MW276.40 g/mol
LogP-0.44
Rot. Bonds3

About (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 50956231) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol
PubChem CID50956231
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol
SMILESCCN1CCC(N(C)[C@@H]2CS(=O)(=O)C[C@H]2O)CC1
InChIInChI=1S/C12H24N2O3S/c1-3-14-6-4-10(5-7-14)13(2)11-8-18(16,17)9-12(11)15/h10-12,15H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyPJKWSOFWSXBLKE-VXGBXAGGSA-N
XLogP-0.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol (CID 50956231) is (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol is CCN1CCC(N(C)[C@@H]2CS(=O)(=O)C[C@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is PJKWSOFWSXBLKE-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-14-6-4-10(5-7-14)13(2)11-8-18(16,17)9-12(11)15/h10-12,15H,3-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 276.40 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1-ethylpiperidin-4-yl)-methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 50956231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).