1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine

C12H25NO2S — CID 115336853

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
SMILESCCNC(CC(C)CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-4-10(3)8-12(13-5-2)11-6-7-16(14,15)9-11/h10-13H,4-9H2,1-3H3
InChIKeyPLAOUMSBTGXJFB-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.84
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine (PubChem CID 115336853) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
PubChem CID115336853
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
SMILESCCNC(CC(C)CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-4-10(3)8-12(13-5-2)11-6-7-16(14,15)9-11/h10-13H,4-9H2,1-3H3
InChIKeyPLAOUMSBTGXJFB-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.84
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)-N-ethyl-3-methylpentan-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine (CID 115336853) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine is CCNC(CC(C)CC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine?
The InChIKey is PLAOUMSBTGXJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-10(3)8-12(13-5-2)11-6-7-16(14,15)9-11/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine has a molecular weight of 247.40 g/mol, XLogP of 1.84, 6 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)-N-ethyl-3-methylpentan-1-amine is sourced from PubChem (CID 115336853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).