2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine

C15H31NO2S — CID 55107029

IUPAC2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine
SMILESCCCC(C)CC1(CNC(C)(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO2S/c1-6-7-13(2)10-15(11-16-14(3,4)5)8-9-19(17,18)12-15/h13,16H,6-12H2,1-5H3
InChIKeyGYPSNCNTQJPPEA-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.01
Rot. Bonds6

About 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine

2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine (PubChem CID 55107029) has the molecular formula C15H31NO2S and a molecular weight of 289.49 g/mol. Its IUPAC name is 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine
PubChem CID55107029
Molecular FormulaC15H31NO2S
Molecular Weight289.49 g/mol
Exact Mass289.21
IUPAC Name2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine
SMILESCCCC(C)CC1(CNC(C)(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO2S/c1-6-7-13(2)10-15(11-16-14(3,4)5)8-9-19(17,18)12-15/h13,16H,6-12H2,1-5H3
InChIKeyGYPSNCNTQJPPEA-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine (CID 55107029) is 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine is CCCC(C)CC1(CNC(C)(C)C)CCS(=O)(=O)C1.
What is the InChIKey of 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine?
The InChIKey is GYPSNCNTQJPPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-6-7-13(2)10-15(11-16-14(3,4)5)8-9-19(17,18)12-15/h13,16H,6-12H2,1-5H3.
What are the key properties of 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine?
2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine has a molecular weight of 289.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(2-methylpentyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 55107029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).