(1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one

C14H11ClO2S — CID 71170733

IUPAC(1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1c([C@]23C[C@H]2COC3=O)sc2ccc(Cl)cc12
InChIInChI=1S/C14H11ClO2S/c1-7-10-4-9(15)2-3-11(10)18-12(7)14-5-8(14)6-17-13(14)16/h2-4,8H,5-6H2,1H3/t8-,14-/m0/s1
InChIKeyPRSJQPJSMANANG-RTHLEPHNSA-N
MW278.76 g/mol
LogP3.68
Rot. Bonds1

About (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 71170733) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID71170733
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name(1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1c([C@]23C[C@H]2COC3=O)sc2ccc(Cl)cc12
InChIInChI=1S/C14H11ClO2S/c1-7-10-4-9(15)2-3-11(10)18-12(7)14-5-8(14)6-17-13(14)16/h2-4,8H,5-6H2,1H3/t8-,14-/m0/s1
InChIKeyPRSJQPJSMANANG-RTHLEPHNSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 71170733) is (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one is Cc1c([C@]23C[C@H]2COC3=O)sc2ccc(Cl)cc12.
What is the InChIKey of (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is PRSJQPJSMANANG-RTHLEPHNSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-7-10-4-9(15)2-3-11(10)18-12(7)14-5-8(14)6-17-13(14)16/h2-4,8H,5-6H2,1H3/t8-,14-/m0/s1.
What are the key properties of (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 278.76 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 71170733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).