3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one

C15H22OS — CID 59089019

IUPAC3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCCCCCCc1sc(C)c2c1C(=O)CCC2
InChIInChI=1S/C15H22OS/c1-3-4-5-6-10-14-15-12(11(2)17-14)8-7-9-13(15)16/h3-10H2,1-2H3
InChIKeyGZBBKLWZSSKELG-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.70
Rot. Bonds5

About 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one

3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 59089019) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID59089019
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCCCCCCc1sc(C)c2c1C(=O)CCC2
InChIInChI=1S/C15H22OS/c1-3-4-5-6-10-14-15-12(11(2)17-14)8-7-9-13(15)16/h3-10H2,1-2H3
InChIKeyGZBBKLWZSSKELG-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one (CID 59089019) is 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one is CCCCCCc1sc(C)c2c1C(=O)CCC2.
What is the InChIKey of 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is GZBBKLWZSSKELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-3-4-5-6-10-14-15-12(11(2)17-14)8-7-9-13(15)16/h3-10H2,1-2H3.
What are the key properties of 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one?
3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 250.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-methyl-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 59089019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).