2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete

C16H33NS — CID 166865778

IUPAC2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete
SMILESCCC(C)CS1(C)(C)(C)CCC(C2=CC(C)N2)C1
InChIInChI=1S/C16H33NS/c1-7-13(2)11-18(4,5,6)9-8-15(12-18)16-10-14(3)17-16/h10,13-15,17H,7-9,11-12H2,1-6H3
InChIKeyACCVDLFRSFPRRZ-UHFFFAOYSA-N
MW271.51 g/mol
LogP3.69
Rot. Bonds4

About 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete

2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete (PubChem CID 166865778) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete.

Molecular Properties

Compound Name2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete
PubChem CID166865778
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC Name2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete
SMILESCCC(C)CS1(C)(C)(C)CCC(C2=CC(C)N2)C1
InChIInChI=1S/C16H33NS/c1-7-13(2)11-18(4,5,6)9-8-15(12-18)16-10-14(3)17-16/h10,13-15,17H,7-9,11-12H2,1-6H3
InChIKeyACCVDLFRSFPRRZ-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete?
The IUPAC name of 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete (CID 166865778) is 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete.
What is the SMILES notation for 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete?
The canonical SMILES for 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete is CCC(C)CS1(C)(C)(C)CCC(C2=CC(C)N2)C1.
What is the InChIKey of 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete?
The InChIKey is ACCVDLFRSFPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS/c1-7-13(2)11-18(4,5,6)9-8-15(12-18)16-10-14(3)17-16/h10,13-15,17H,7-9,11-12H2,1-6H3.
What are the key properties of 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete?
2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete has a molecular weight of 271.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1,1,1-trimethyl-1-(2-methylbutyl)thiolan-3-yl]-1,2-dihydroazete is sourced from PubChem (CID 166865778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).