4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol

C13H25NO3S — CID 54947961

IUPAC4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol
SMILESCCC1CCC(N(C)C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C13H25NO3S/c1-3-10-4-6-11(7-5-10)14(2)12-8-18(16,17)9-13(12)15/h10-13,15H,3-9H2,1-2H3
InChIKeyLBUJLCVEKVKCKD-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.04
Rot. Bonds3

About 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol

4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 54947961) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol
PubChem CID54947961
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol
SMILESCCC1CCC(N(C)C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C13H25NO3S/c1-3-10-4-6-11(7-5-10)14(2)12-8-18(16,17)9-13(12)15/h10-13,15H,3-9H2,1-2H3
InChIKeyLBUJLCVEKVKCKD-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol (CID 54947961) is 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol is CCC1CCC(N(C)C2CS(=O)(=O)CC2O)CC1.
What is the InChIKey of 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is LBUJLCVEKVKCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-10-4-6-11(7-5-10)14(2)12-8-18(16,17)9-13(12)15/h10-13,15H,3-9H2,1-2H3.
What are the key properties of 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol?
4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 275.41 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylcyclohexyl)-methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 54947961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).