2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol

C7H14N2O3S — CID 129497638

IUPAC2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol
SMILESO=S1(=O)N(CCO)C[C@@H]2CCCN21
InChIInChI=1S/C7H14N2O3S/c10-5-4-8-6-7-2-1-3-9(7)13(8,11)12/h7,10H,1-6H2/t7-/m0/s1
InChIKeyBLCLSTMADFLAOQ-ZETCQYMHSA-N
MW206.27 g/mol
LogP-1.00
Rot. Bonds2

About 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol

2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol (PubChem CID 129497638) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol
PubChem CID129497638
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol
SMILESO=S1(=O)N(CCO)C[C@@H]2CCCN21
InChIInChI=1S/C7H14N2O3S/c10-5-4-8-6-7-2-1-3-9(7)13(8,11)12/h7,10H,1-6H2/t7-/m0/s1
InChIKeyBLCLSTMADFLAOQ-ZETCQYMHSA-N
XLogP-1.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol with MolForge

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Related Compounds

2-[(3aR)-1,1-dioxo-3,3a,4,5,6,7-hexahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-2-yl]ethanamine
CID 129498202
2-(1,1-dioxothiazetidin-2-yl)ethanol
CID 12959041
2-cyclopentyl-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
CID 117026527
2-cyclopropyl-6-methyl-1,2,6-thiadiazinane 1,1-dioxide
CID 117026594
2-cyclopentyl-5-(piperidin-4-ylmethyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 84814080
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 115824235
2-[3-(1,1-difluoroethyl)piperidin-1-yl]ethanol
CID 121202515
2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol
CID 63312824
2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol
CID 122270307
2-(3-aminopiperidin-1-yl)ethanol
CID 61296854
2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
CID 124890547
3,3-difluoro-3-(1-methylpiperidin-3-yl)propan-1-ol
CID 116841111

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol?
The IUPAC name of 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol (CID 129497638) is 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol.
What is the SMILES notation for 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol?
The canonical SMILES for 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol is O=S1(=O)N(CCO)C[C@@H]2CCCN21.
What is the InChIKey of 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol?
The InChIKey is BLCLSTMADFLAOQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14N2O3S/c10-5-4-8-6-7-2-1-3-9(7)13(8,11)12/h7,10H,1-6H2/t7-/m0/s1.
What are the key properties of 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol?
2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol has a molecular weight of 206.27 g/mol, XLogP of -1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]ethanol is sourced from PubChem (CID 129497638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).