1-(3-butylthiophen-2-yl)ethanone

C10H14OS — CID 126660664

IUPAC1-(3-butylthiophen-2-yl)ethanone
SMILESCCCCc1ccsc1C(C)=O
InChIInChI=1S/C10H14OS/c1-3-4-5-9-6-7-12-10(9)8(2)11/h6-7H,3-5H2,1-2H3
InChIKeyKCCNGGDKWMADGF-UHFFFAOYSA-N
MW182.29 g/mol
LogP3.29
Rot. Bonds4

About 1-(3-butylthiophen-2-yl)ethanone

1-(3-butylthiophen-2-yl)ethanone (PubChem CID 126660664) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(3-butylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-butylthiophen-2-yl)ethanone
PubChem CID126660664
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name1-(3-butylthiophen-2-yl)ethanone
SMILESCCCCc1ccsc1C(C)=O
InChIInChI=1S/C10H14OS/c1-3-4-5-9-6-7-12-10(9)8(2)11/h6-7H,3-5H2,1-2H3
InChIKeyKCCNGGDKWMADGF-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butylthiophen-2-yl)ethanone?
The IUPAC name of 1-(3-butylthiophen-2-yl)ethanone (CID 126660664) is 1-(3-butylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(3-butylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(3-butylthiophen-2-yl)ethanone is CCCCc1ccsc1C(C)=O.
What is the InChIKey of 1-(3-butylthiophen-2-yl)ethanone?
The InChIKey is KCCNGGDKWMADGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-3-4-5-9-6-7-12-10(9)8(2)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(3-butylthiophen-2-yl)ethanone?
1-(3-butylthiophen-2-yl)ethanone has a molecular weight of 182.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylthiophen-2-yl)ethanone is sourced from PubChem (CID 126660664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).