(1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one

C9H8ClNOS — CID 130951441

IUPAC(1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1NC[C@H]2C[C@@]12c1ccc(Cl)s1
InChIInChI=1S/C9H8ClNOS/c10-7-2-1-6(13-7)9-3-5(9)4-11-8(9)12/h1-2,5H,3-4H2,(H,11,12)/t5-,9-/m1/s1
InChIKeyUZADBJUWYGLJRF-MLUIRONXSA-N
MW213.69 g/mol
LogP1.79
Rot. Bonds1

About (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one

(1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 130951441) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID130951441
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name(1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1NC[C@H]2C[C@@]12c1ccc(Cl)s1
InChIInChI=1S/C9H8ClNOS/c10-7-2-1-6(13-7)9-3-5(9)4-11-8(9)12/h1-2,5H,3-4H2,(H,11,12)/t5-,9-/m1/s1
InChIKeyUZADBJUWYGLJRF-MLUIRONXSA-N
XLogP1.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one (CID 130951441) is (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one is O=C1NC[C@H]2C[C@@]12c1ccc(Cl)s1.
What is the InChIKey of (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is UZADBJUWYGLJRF-MLUIRONXSA-N. The full InChI is InChI=1S/C9H8ClNOS/c10-7-2-1-6(13-7)9-3-5(9)4-11-8(9)12/h1-2,5H,3-4H2,(H,11,12)/t5-,9-/m1/s1.
What are the key properties of (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one?
(1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 213.69 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-(5-chlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 130951441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).