2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine

C12H23NO2S — CID 61382222

IUPAC2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine
SMILESCCNC1CCCCC1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-2-13-12-6-4-3-5-11(12)10-7-8-16(14,15)9-10/h10-13H,2-9H2,1H3
InChIKeyPCVDLUYAVFBTJF-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.59
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine (PubChem CID 61382222) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine
PubChem CID61382222
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine
SMILESCCNC1CCCCC1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S/c1-2-13-12-6-4-3-5-11(12)10-7-8-16(14,15)9-10/h10-13H,2-9H2,1H3
InChIKeyPCVDLUYAVFBTJF-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine (CID 61382222) is 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine is CCNC1CCCCC1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine?
The InChIKey is PCVDLUYAVFBTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-13-12-6-4-3-5-11(12)10-7-8-16(14,15)9-10/h10-13H,2-9H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-ethylcyclohexan-1-amine is sourced from PubChem (CID 61382222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).