(3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

C10H19FN2O3S — CID 126846803

IUPAC(3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCN(CCF)CC2)C1
InChIInChI=1S/C10H19FN2O3S/c11-1-2-12-3-5-13(6-4-12)9-7-17(15,16)8-10(9)14/h9-10,14H,1-8H2/t9-,10-/m1/s1
InChIKeyVIXHQUWBHDJCDN-NXEZZACHSA-N
MW266.34 g/mol
LogP-1.27
Rot. Bonds3

About (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 126846803) has the molecular formula C10H19FN2O3S and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID126846803
Molecular FormulaC10H19FN2O3S
Molecular Weight266.34 g/mol
Exact Mass266.11
IUPAC Name(3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCN(CCF)CC2)C1
InChIInChI=1S/C10H19FN2O3S/c11-1-2-12-3-5-13(6-4-12)9-7-17(15,16)8-10(9)14/h9-10,14H,1-8H2/t9-,10-/m1/s1
InChIKeyVIXHQUWBHDJCDN-NXEZZACHSA-N
XLogP-1.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Thiophene-3-ol, tetrahydro-4-(1-piperidinyl)-, 1,1-dioxide
CID 2851717
3-Hydroxy-4-(piperazin-1-yl)-1lambda6-thiolane-1,1-dione dihydrochloride
CID 47002857
1,1-Dioxo-4-[propyl(2,2,2-trifluoroethyl)amino]thiolan-3-ol
CID 55008781
1,1-Dioxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]thiolan-3-ol
CID 55008828
(3S,4S)-3-(4-fluoropiperidin-1-yl)-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 126846807
3-(2,3-Dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol
CID 136531531
(3S*,4S*)-4-[(1-ethylpiperidin-4-yl)(methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
CID 50956231
(3S*,4S*)-4-[methyl(2-methyl-2-morpholin-4-ylpropyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
CID 56744172
4-[Di(propan-2-yl)amino]-1,1-dioxothiolan-3-ol
CID 21179778
1,2,3,4,4a,5,7,7a-Octahydrothieno[3,4-b]pyrazine 1,4-diethanol 6,6-dioxide
CID 21498578
3-[4-(3-Hydroxybutan-2-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]butan-2-ol
CID 53804020
1-[4-(2-Hydroxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-2-ol
CID 53818650

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 126846803) is (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](N2CCN(CCF)CC2)C1.
What is the InChIKey of (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is VIXHQUWBHDJCDN-NXEZZACHSA-N. The full InChI is InChI=1S/C10H19FN2O3S/c11-1-2-12-3-5-13(6-4-12)9-7-17(15,16)8-10(9)14/h9-10,14H,1-8H2/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 266.34 g/mol, XLogP of -1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 126846803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).