2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine

C13H27NO2S — CID 55107229

IUPAC2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine
SMILESCCCC(C)(CNC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO2S/c1-5-7-13(4,10-14-11(2)3)12-6-8-17(15,16)9-12/h11-12,14H,5-10H2,1-4H3
InChIKeySRBRXUUFTXENGE-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.23
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine

2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine (PubChem CID 55107229) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine
PubChem CID55107229
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine
SMILESCCCC(C)(CNC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO2S/c1-5-7-13(4,10-14-11(2)3)12-6-8-17(15,16)9-12/h11-12,14H,5-10H2,1-4H3
InChIKeySRBRXUUFTXENGE-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.23
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)-2-methyl-N-propan-2-ylpentan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine (CID 55107229) is 2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine is CCCC(C)(CNC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine?
The InChIKey is SRBRXUUFTXENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-5-7-13(4,10-14-11(2)3)12-6-8-17(15,16)9-12/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine?
2-(1,1-dioxothiolan-3-yl)-2-methyl-N-propan-2-ylpentan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.23, 6 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)-2-methyl-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 55107229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).