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

C18H20OS — CID 105134013

IUPAC(3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
SMILESCCCc1cccc(C(=O)C2CCCc3sccc32)c1
InChIInChI=1S/C18H20OS/c1-2-5-13-6-3-7-14(12-13)18(19)16-8-4-9-17-15(16)10-11-20-17/h3,6-7,10-12,16H,2,4-5,8-9H2,1H3
InChIKeyRNAFUTAYERWASM-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.00
Rot. Bonds4

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

(3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone (PubChem CID 105134013) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone.

Molecular Properties

Compound Name(3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
PubChem CID105134013
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name(3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
SMILESCCCc1cccc(C(=O)C2CCCc3sccc32)c1
InChIInChI=1S/C18H20OS/c1-2-5-13-6-3-7-14(12-13)18(19)16-8-4-9-17-15(16)10-11-20-17/h3,6-7,10-12,16H,2,4-5,8-9H2,1H3
InChIKeyRNAFUTAYERWASM-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bicyclo[3.1.0]hexanyl-(3-propylphenyl)methanone
CID 115812266
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
(5-methoxy-3-pyridinyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 105124040
N-(5-propyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115745995
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
(3-methyloxolan-2-yl)-(3-propylphenyl)methanone
CID 115812017
2,3-dihydro-1-benzofuran-3-yl-(3-propylphenyl)methanone
CID 116543458
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
(4-tert-butylcyclohexyl)-(3-propylphenyl)methanone
CID 116543285
(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 103133709
(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115812162
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985

Frequently Asked Questions

What is the IUPAC name of (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The IUPAC name of (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone (CID 105134013) is (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone.
What is the SMILES notation for (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The canonical SMILES for (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone is CCCc1cccc(C(=O)C2CCCc3sccc32)c1.
What is the InChIKey of (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
The InChIKey is RNAFUTAYERWASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-2-5-13-6-3-7-14(12-13)18(19)16-8-4-9-17-15(16)10-11-20-17/h3,6-7,10-12,16H,2,4-5,8-9H2,1H3.
What are the key properties of (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone?
(3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone has a molecular weight of 284.42 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone is sourced from PubChem (CID 105134013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).