1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol

C11H21NS — CID 170175544

IUPAC1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol
SMILESCCC1CC2CN(C(C)S)CCC12
InChIInChI=1S/C11H21NS/c1-3-9-6-10-7-12(8(2)13)5-4-11(9)10/h8-11,13H,3-7H2,1-2H3
InChIKeyNRIAUAQZBWTMJI-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.63
Rot. Bonds2

About 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol

1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol (PubChem CID 170175544) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol.

Molecular Properties

Compound Name1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol
PubChem CID170175544
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol
SMILESCCC1CC2CN(C(C)S)CCC12
InChIInChI=1S/C11H21NS/c1-3-9-6-10-7-12(8(2)13)5-4-11(9)10/h8-11,13H,3-7H2,1-2H3
InChIKeyNRIAUAQZBWTMJI-UHFFFAOYSA-N
XLogP2.63
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol?
The IUPAC name of 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol (CID 170175544) is 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol.
What is the SMILES notation for 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol?
The canonical SMILES for 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol is CCC1CC2CN(C(C)S)CCC12.
What is the InChIKey of 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol?
The InChIKey is NRIAUAQZBWTMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-9-6-10-7-12(8(2)13)5-4-11(9)10/h8-11,13H,3-7H2,1-2H3.
What are the key properties of 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol?
1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol has a molecular weight of 199.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-3-azabicyclo[4.2.0]octan-3-yl)ethanethiol is sourced from PubChem (CID 170175544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).