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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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).