2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol

C11H22N2O3S — CID 63312824

IUPAC2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol
SMILESO=S1(=O)CCC(N2CCCN(CCO)CC2)C1
InChIInChI=1S/C11H22N2O3S/c14-8-7-12-3-1-4-13(6-5-12)11-2-9-17(15,16)10-11/h11,14H,1-10H2
InChIKeyVHSOUEPRNVWUHS-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.83
Rot. Bonds3

About 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol

2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol (PubChem CID 63312824) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol
PubChem CID63312824
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol
SMILESO=S1(=O)CCC(N2CCCN(CCO)CC2)C1
InChIInChI=1S/C11H22N2O3S/c14-8-7-12-3-1-4-13(6-5-12)11-2-9-17(15,16)10-11/h11,14H,1-10H2
InChIKeyVHSOUEPRNVWUHS-UHFFFAOYSA-N
XLogP-0.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 54914463
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
CID 82120809
2-[4-(oxan-3-yl)-1,4-diazepan-1-yl]ethanol
CID 103857800
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]cyclopentan-1-one
CID 107223629
2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl)piperazin-1-yl]ethanol
CID 165470380
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
(3S)-1-(1,1-dioxothiolan-3-yl)piperidin-3-ol
CID 107226058
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 54914507
N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide
CID 112840363
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one
CID 96557474
3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 45352465
(3R)-3-morpholin-4-ylthiolane 1,1-dioxide
CID 7072045

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol (CID 63312824) is 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol is O=S1(=O)CCC(N2CCCN(CCO)CC2)C1.
What is the InChIKey of 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is VHSOUEPRNVWUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c14-8-7-12-3-1-4-13(6-5-12)11-2-9-17(15,16)10-11/h11,14H,1-10H2.
What are the key properties of 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol?
2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 262.37 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63312824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).