1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one

C12H18OS — CID 81156374

IUPAC1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one
SMILESCc1cc(C)c(C(=O)CCC(C)C)s1
InChIInChI=1S/C12H18OS/c1-8(2)5-6-11(13)12-9(3)7-10(4)14-12/h7-8H,5-6H2,1-4H3
InChIKeyLTMCMGHTJWAPMT-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.98
Rot. Bonds4

About 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one

1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one (PubChem CID 81156374) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one
PubChem CID81156374
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one
SMILESCc1cc(C)c(C(=O)CCC(C)C)s1
InChIInChI=1S/C12H18OS/c1-8(2)5-6-11(13)12-9(3)7-10(4)14-12/h7-8H,5-6H2,1-4H3
InChIKeyLTMCMGHTJWAPMT-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one?
The IUPAC name of 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one (CID 81156374) is 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one?
The canonical SMILES for 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one is Cc1cc(C)c(C(=O)CCC(C)C)s1.
What is the InChIKey of 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one?
The InChIKey is LTMCMGHTJWAPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-8(2)5-6-11(13)12-9(3)7-10(4)14-12/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one?
1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one has a molecular weight of 210.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one is sourced from PubChem (CID 81156374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).