1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane

C12H23NS — CID 155231720

IUPAC1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane
SMILESCCSC(C)C12CC(C(C)C)(CN1)C2
InChIInChI=1S/C12H23NS/c1-5-14-10(4)12-6-11(7-12,8-13-12)9(2)3/h9-10,13H,5-8H2,1-4H3
InChIKeyXFTRLRHUCAKUAU-UHFFFAOYSA-N
MW213.39 g/mol
LogP2.91
Rot. Bonds4

About 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane

1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane (PubChem CID 155231720) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane
PubChem CID155231720
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane
SMILESCCSC(C)C12CC(C(C)C)(CN1)C2
InChIInChI=1S/C12H23NS/c1-5-14-10(4)12-6-11(7-12,8-13-12)9(2)3/h9-10,13H,5-8H2,1-4H3
InChIKeyXFTRLRHUCAKUAU-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane (CID 155231720) is 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane is CCSC(C)C12CC(C(C)C)(CN1)C2.
What is the InChIKey of 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane?
The InChIKey is XFTRLRHUCAKUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-5-14-10(4)12-6-11(7-12,8-13-12)9(2)3/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane?
1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane has a molecular weight of 213.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfanylethyl)-4-propan-2-yl-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 155231720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).