(1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile

C13H11NO3S — CID 15420809

IUPAC(1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#C[C@]1(S(=O)(=O)c2ccccc2)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C13H11NO3S/c14-8-13(10-6-7-11(15)12(10)13)18(16,17)9-4-2-1-3-5-9/h1-5,10,12H,6-7H2/t10-,12-,13+/m0/s1
InChIKeyVUYRERVAZNRZSK-WCFLWFBJSA-N
MW261.30 g/mol
LogP1.33
Rot. Bonds2

About (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile

(1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 15420809) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name(1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID15420809
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name(1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#C[C@]1(S(=O)(=O)c2ccccc2)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C13H11NO3S/c14-8-13(10-6-7-11(15)12(10)13)18(16,17)9-4-2-1-3-5-9/h1-5,10,12H,6-7H2/t10-,12-,13+/m0/s1
InChIKeyVUYRERVAZNRZSK-WCFLWFBJSA-N
XLogP1.33
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile (CID 15420809) is (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile is N#C[C@]1(S(=O)(=O)c2ccccc2)[C@@H]2C(=O)CC[C@@H]21.
What is the InChIKey of (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is VUYRERVAZNRZSK-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H11NO3S/c14-8-13(10-6-7-11(15)12(10)13)18(16,17)9-4-2-1-3-5-9/h1-5,10,12H,6-7H2/t10-,12-,13+/m0/s1.
What are the key properties of (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile?
(1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 15420809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).