1-(3-methylthiophen-2-yl)heptan-4-one

C12H18OS — CID 83929160

IUPAC1-(3-methylthiophen-2-yl)heptan-4-one
SMILESCCCC(=O)CCCc1sccc1C
InChIInChI=1S/C12H18OS/c1-3-5-11(13)6-4-7-12-10(2)8-9-14-12/h8-9H,3-7H2,1-2H3
InChIKeyQSRJWGMLSHLRSY-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.75
Rot. Bonds6

About 1-(3-methylthiophen-2-yl)heptan-4-one

1-(3-methylthiophen-2-yl)heptan-4-one (PubChem CID 83929160) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)heptan-4-one.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)heptan-4-one
PubChem CID83929160
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(3-methylthiophen-2-yl)heptan-4-one
SMILESCCCC(=O)CCCc1sccc1C
InChIInChI=1S/C12H18OS/c1-3-5-11(13)6-4-7-12-10(2)8-9-14-12/h8-9H,3-7H2,1-2H3
InChIKeyQSRJWGMLSHLRSY-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)heptan-4-one?
The IUPAC name of 1-(3-methylthiophen-2-yl)heptan-4-one (CID 83929160) is 1-(3-methylthiophen-2-yl)heptan-4-one.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)heptan-4-one?
The canonical SMILES for 1-(3-methylthiophen-2-yl)heptan-4-one is CCCC(=O)CCCc1sccc1C.
What is the InChIKey of 1-(3-methylthiophen-2-yl)heptan-4-one?
The InChIKey is QSRJWGMLSHLRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-3-5-11(13)6-4-7-12-10(2)8-9-14-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(3-methylthiophen-2-yl)heptan-4-one?
1-(3-methylthiophen-2-yl)heptan-4-one has a molecular weight of 210.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophen-2-yl)heptan-4-one is sourced from PubChem (CID 83929160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).