3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone

C12H13ClOS — CID 102762899

IUPAC3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)C2CC3CC3C2)sc1Cl
InChIInChI=1S/C12H13ClOS/c1-6-2-10(15-12(6)13)11(14)9-4-7-3-8(7)5-9/h2,7-9H,3-5H2,1H3
InChIKeyUCZPXIYTSNYOEW-UHFFFAOYSA-N
MW240.75 g/mol
LogP3.94
Rot. Bonds2

About 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone

3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone (PubChem CID 102762899) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone
PubChem CID102762899
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)C2CC3CC3C2)sc1Cl
InChIInChI=1S/C12H13ClOS/c1-6-2-10(15-12(6)13)11(14)9-4-7-3-8(7)5-9/h2,7-9H,3-5H2,1H3
InChIKeyUCZPXIYTSNYOEW-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone?
The IUPAC name of 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone (CID 102762899) is 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone?
The canonical SMILES for 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone is Cc1cc(C(=O)C2CC3CC3C2)sc1Cl.
What is the InChIKey of 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone?
The InChIKey is UCZPXIYTSNYOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-6-2-10(15-12(6)13)11(14)9-4-7-3-8(7)5-9/h2,7-9H,3-5H2,1H3.
What are the key properties of 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone?
3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone has a molecular weight of 240.75 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[3.1.0]hexanyl-(5-chloro-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 102762899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).