(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C17H18OS — CID 43463390

IUPAC(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc(C(=O)c2cc3c(s2)CCCC3)cc1C
InChIInChI=1S/C17H18OS/c1-11-7-8-14(9-12(11)2)17(18)16-10-13-5-3-4-6-15(13)19-16/h7-10H,3-6H2,1-2H3
InChIKeyJMPXKPHZMFVVSD-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.47
Rot. Bonds2

About (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 43463390) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID43463390
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc(C(=O)c2cc3c(s2)CCCC3)cc1C
InChIInChI=1S/C17H18OS/c1-11-7-8-14(9-12(11)2)17(18)16-10-13-5-3-4-6-15(13)19-16/h7-10H,3-6H2,1-2H3
InChIKeyJMPXKPHZMFVVSD-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Acetylbenzothiophene
CID 89805
1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
3-Acetylbenzothiophene
CID 14316
Naphtho(2,3-b)thiophene-4,9-dione
CID 98578
2-Acetyldibenzothiophene
CID 312027
1-(2-Naphthyl)-3-(2-thienyl)-2-propen-1-one
CID 5377660
2-Acetyl-3-methylbenzo[b]thiophene
CID 519603
2-(2-Thienylidene)-1-tetralone
CID 1810453
(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2374619
2-Acetyl naphtho[2,3-b]thiophene-4,9-dione
CID 392893
Naphtho[2,9-dione, 3-acetyl-
CID 392894
Naphtho[2,9-dione, 2,7-diacetyl-
CID 392895

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 43463390) is (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1ccc(C(=O)c2cc3c(s2)CCCC3)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is JMPXKPHZMFVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-11-7-8-14(9-12(11)2)17(18)16-10-13-5-3-4-6-15(13)19-16/h7-10H,3-6H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 270.40 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 43463390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).