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

C19H22OS — CID 43462715

IUPAC(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCCCCc1ccc(C(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C19H22OS/c1-2-3-6-14-9-11-15(12-10-14)19(20)18-13-16-7-4-5-8-17(16)21-18/h9-13H,2-8H2,1H3
InChIKeyIORXDLGUEZITBF-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.20
Rot. Bonds5

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

(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 43462715) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID43462715
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCCCCc1ccc(C(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C19H22OS/c1-2-3-6-14-9-11-15(12-10-14)19(20)18-13-16-7-4-5-8-17(16)21-18/h9-13H,2-8H2,1H3
InChIKeyIORXDLGUEZITBF-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115812162
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methylphenyl)methanone
CID 43463038
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-propoxyphenyl)methanone
CID 114971100
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463390
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-ethylphenyl)methanone
CID 81268783
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 65299563
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 43463349
(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 32770850
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 43462715) is (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CCCCc1ccc(C(=O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is IORXDLGUEZITBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-2-3-6-14-9-11-15(12-10-14)19(20)18-13-16-7-4-5-8-17(16)21-18/h9-13H,2-8H2,1H3.
What are the key properties of (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 298.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 43462715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).