1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine

C12H23NO2S — CID 80603828

IUPAC1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine
SMILESNC1(C2CCS(=O)(=O)C2)CCCCCCC1
InChIInChI=1S/C12H23NO2S/c13-12(7-4-2-1-3-5-8-12)11-6-9-16(14,15)10-11/h11H,1-10,13H2
InChIKeyHJIDOPLITCPOPT-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.86
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine

1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine (PubChem CID 80603828) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine
PubChem CID80603828
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine
SMILESNC1(C2CCS(=O)(=O)C2)CCCCCCC1
InChIInChI=1S/C12H23NO2S/c13-12(7-4-2-1-3-5-8-12)11-6-9-16(14,15)10-11/h11H,1-10,13H2
InChIKeyHJIDOPLITCPOPT-UHFFFAOYSA-N
XLogP1.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine (CID 80603828) is 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine is NC1(C2CCS(=O)(=O)C2)CCCCCCC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine?
The InChIKey is HJIDOPLITCPOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c13-12(7-4-2-1-3-5-8-12)11-6-9-16(14,15)10-11/h11H,1-10,13H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine?
1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine is sourced from PubChem (CID 80603828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).