cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone

C13H16O2S — CID 81126725

IUPACcyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone
SMILESCOc1csc(C(=O)C2=CCCCCC2)c1
InChIInChI=1S/C13H16O2S/c1-15-11-8-12(16-9-11)13(14)10-6-4-2-3-5-7-10/h6,8-9H,2-5,7H2,1H3
InChIKeyAXZSDBARULBPGS-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.83
Rot. Bonds3

About cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone

cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone (PubChem CID 81126725) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Namecyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone
PubChem CID81126725
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namecyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone
SMILESCOc1csc(C(=O)C2=CCCCCC2)c1
InChIInChI=1S/C13H16O2S/c1-15-11-8-12(16-9-11)13(14)10-6-4-2-3-5-7-10/h6,8-9H,2-5,7H2,1H3
InChIKeyAXZSDBARULBPGS-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone?
The IUPAC name of cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone (CID 81126725) is cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone.
What is the SMILES notation for cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone?
The canonical SMILES for cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone is COc1csc(C(=O)C2=CCCCCC2)c1.
What is the InChIKey of cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone?
The InChIKey is AXZSDBARULBPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-15-11-8-12(16-9-11)13(14)10-6-4-2-3-5-7-10/h6,8-9H,2-5,7H2,1H3.
What are the key properties of cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone?
cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone has a molecular weight of 236.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 81126725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).