2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol

C7H13NO3S — CID 122270307

IUPAC2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol
SMILESO=S1(=O)CC2CC1CN2CCO
InChIInChI=1S/C7H13NO3S/c9-2-1-8-4-7-3-6(8)5-12(7,10)11/h6-7,9H,1-5H2
InChIKeyYONXYDPEBKUKFZ-UHFFFAOYSA-N
MW191.25 g/mol
LogP-1.15
Rot. Bonds2

About 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol

2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol (PubChem CID 122270307) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol
PubChem CID122270307
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol
SMILESO=S1(=O)CC2CC1CN2CCO
InChIInChI=1S/C7H13NO3S/c9-2-1-8-4-7-3-6(8)5-12(7,10)11/h6-7,9H,1-5H2
InChIKeyYONXYDPEBKUKFZ-UHFFFAOYSA-N
XLogP-1.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
CID 84771614
5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
CID 122245318
3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one
CID 130631338
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone
CID 122273217
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone
CID 122273348
2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 131968095
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-phenylphenyl)ethanone
CID 122273262
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615945
2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 133118358
1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 66568110
butyl 5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154684272
2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol
CID 129497638

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol (CID 122270307) is 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol is O=S1(=O)CC2CC1CN2CCO.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol?
The InChIKey is YONXYDPEBKUKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c9-2-1-8-4-7-3-6(8)5-12(7,10)11/h6-7,9H,1-5H2.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol?
2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol has a molecular weight of 191.25 g/mol, XLogP of -1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol is sourced from PubChem (CID 122270307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).