(2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone

C13H16Cl2OS — CID 107967615

IUPAC(2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone
SMILESCC1CC(C)CC(C(=O)c2cc(Cl)sc2Cl)C1
InChIInChI=1S/C13H16Cl2OS/c1-7-3-8(2)5-9(4-7)12(16)10-6-11(14)17-13(10)15/h6-9H,3-5H2,1-2H3
InChIKeyVXGZPJPHIXIBHN-UHFFFAOYSA-N
MW291.24 g/mol
LogP5.31
Rot. Bonds2

About (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone

(2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone (PubChem CID 107967615) has the molecular formula C13H16Cl2OS and a molecular weight of 291.24 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone
PubChem CID107967615
Molecular FormulaC13H16Cl2OS
Molecular Weight291.24 g/mol
Exact Mass290.03
IUPAC Name(2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone
SMILESCC1CC(C)CC(C(=O)c2cc(Cl)sc2Cl)C1
InChIInChI=1S/C13H16Cl2OS/c1-7-3-8(2)5-9(4-7)12(16)10-6-11(14)17-13(10)15/h6-9H,3-5H2,1-2H3
InChIKeyVXGZPJPHIXIBHN-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.24
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone (CID 107967615) is (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone is CC1CC(C)CC(C(=O)c2cc(Cl)sc2Cl)C1.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone?
The InChIKey is VXGZPJPHIXIBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2OS/c1-7-3-8(2)5-9(4-7)12(16)10-6-11(14)17-13(10)15/h6-9H,3-5H2,1-2H3.
What are the key properties of (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone?
(2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone has a molecular weight of 291.24 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-(3,5-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107967615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).