6-(1-benzothiophen-3-yl)hexane-2,3,5-trione

C14H12O3S — CID 59961659

IUPAC6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
SMILESCC(=O)C(=O)CC(=O)Cc1csc2ccccc12
InChIInChI=1S/C14H12O3S/c1-9(15)13(17)7-11(16)6-10-8-18-14-5-3-2-4-12(10)14/h2-5,8H,6-7H2,1H3
InChIKeyMNMPWPMAMXVPQD-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.56
Rot. Bonds5

About 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione

6-(1-benzothiophen-3-yl)hexane-2,3,5-trione (PubChem CID 59961659) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione.

Molecular Properties

Compound Name6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
PubChem CID59961659
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
SMILESCC(=O)C(=O)CC(=O)Cc1csc2ccccc12
InChIInChI=1S/C14H12O3S/c1-9(15)13(17)7-11(16)6-10-8-18-14-5-3-2-4-12(10)14/h2-5,8H,6-7H2,1H3
InChIKeyMNMPWPMAMXVPQD-UHFFFAOYSA-N
XLogP2.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one
CID 105084973
1-(1-benzothiophen-3-yl)-4-(2-methoxyethoxy)butan-2-one
CID 102927339
3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116847650
1-(1-benzothiophen-3-yl)-3-propylhexan-2-one
CID 114965645
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441
5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
CID 115236729
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
2-(1-benzothiophen-3-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 46261254
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 64559645
N-[4-(1-benzothiophen-3-ylmethylsulfamoyl)phenyl]acetamide
CID 2826149

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione?
The IUPAC name of 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione (CID 59961659) is 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione.
What is the SMILES notation for 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione?
The canonical SMILES for 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione is CC(=O)C(=O)CC(=O)Cc1csc2ccccc12.
What is the InChIKey of 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione?
The InChIKey is MNMPWPMAMXVPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-9(15)13(17)7-11(16)6-10-8-18-14-5-3-2-4-12(10)14/h2-5,8H,6-7H2,1H3.
What are the key properties of 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione?
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione has a molecular weight of 260.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-3-yl)hexane-2,3,5-trione is sourced from PubChem (CID 59961659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).