1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol

C12H23NO3S — CID 113290101

IUPAC1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol
SMILESCCC1CCC(O)(C2(CN)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H23NO3S/c1-2-10-3-4-12(14,7-10)11(8-13)5-6-17(15,16)9-11/h10,14H,2-9,13H2,1H3
InChIKeyVSPPQJSDTHRNLR-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.69
Rot. Bonds3

About 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol (PubChem CID 113290101) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol
PubChem CID113290101
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol
SMILESCCC1CCC(O)(C2(CN)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H23NO3S/c1-2-10-3-4-12(14,7-10)11(8-13)5-6-17(15,16)9-11/h10,14H,2-9,13H2,1H3
InChIKeyVSPPQJSDTHRNLR-UHFFFAOYSA-N
XLogP0.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1,2-dimethylpiperidin-4-ol
CID 115338656
1-[1-(aminomethyl)-3-ethylcyclopentyl]-3-ethylcyclohexan-1-ol
CID 79124179
1-[1-(aminomethyl)-3-ethylcyclopentyl]-3-methylcyclopentan-1-ol
CID 79126426
1-[1-(aminomethyl)-3-ethylcyclopentyl]-4-propan-2-ylcyclohexan-1-ol
CID 79135033
1-[1-(aminomethyl)-3-ethylcyclopentyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 79124767
1-[1-(aminomethyl)-3-ethylcyclohexyl]cyclohexan-1-ol
CID 79127098
1-[1-(aminomethyl)cycloheptyl]-4-ethylcycloheptan-1-ol
CID 79124222
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
CID 115338635
1-[1-(aminomethyl)-3-ethylcyclopentyl]-4-methylcycloheptan-1-ol
CID 79124842
3-(aminomethyl)-N-(4-ethylcyclohexyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 63162872
1-[1-(aminomethyl)-3-ethylcyclopentyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 79123952
1-[1-(aminomethyl)-3-ethylcyclopentyl]-3-methylcyclobutan-1-ol
CID 103565588

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol?
The IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol (CID 113290101) is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol.
What is the SMILES notation for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol?
The canonical SMILES for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol is CCC1CCC(O)(C2(CN)CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol?
The InChIKey is VSPPQJSDTHRNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-2-10-3-4-12(14,7-10)11(8-13)5-6-17(15,16)9-11/h10,14H,2-9,13H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol?
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol has a molecular weight of 261.39 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol is sourced from PubChem (CID 113290101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).