2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone

C17H19ClOS — CID 103407561

IUPAC2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
SMILESCc1csc(C(=O)Cc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C17H19ClOS/c1-11-10-20-16(15(11)18)14(19)9-12-5-7-13(8-6-12)17(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyVAQVCYRGIMQIPF-UHFFFAOYSA-N
MW306.86 g/mol
LogP5.43
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone

2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone (PubChem CID 103407561) has the molecular formula C17H19ClOS and a molecular weight of 306.86 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
PubChem CID103407561
Molecular FormulaC17H19ClOS
Molecular Weight306.86 g/mol
Exact Mass306.08
IUPAC Name2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
SMILESCc1csc(C(=O)Cc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C17H19ClOS/c1-11-10-20-16(15(11)18)14(19)9-12-5-7-13(8-6-12)17(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyVAQVCYRGIMQIPF-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 103407449
1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
CID 103402199
1-(3-chloro-4-methylthiophen-2-yl)-2-(5-ethyl-2-pyridinyl)ethanone
CID 103407809
2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407197
2-(2-bromo-5-methoxyphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407677
2-(4-tert-butylphenyl)-1-(3-methoxythiophen-2-yl)ethanone
CID 114967861
1-(3-chloro-4-methylthiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 103407745
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 115736609
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
CID 103407697

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone (CID 103407561) is 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone is Cc1csc(C(=O)Cc2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone?
The InChIKey is VAQVCYRGIMQIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClOS/c1-11-10-20-16(15(11)18)14(19)9-12-5-7-13(8-6-12)17(2,3)4/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone?
2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone has a molecular weight of 306.86 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 103407561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).