1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one

C21H22O3S2 — CID 123895228

IUPAC1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one
SMILESCOc1ccc(SCC(=O)CCCOc2ccc3scc(C)c3c2)cc1
InChIInChI=1S/C21H22O3S2/c1-15-13-26-21-10-7-18(12-20(15)21)24-11-3-4-16(22)14-25-19-8-5-17(23-2)6-9-19/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyAATPJGGZXKRKFB-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.74
Rot. Bonds9

About 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one

1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one (PubChem CID 123895228) has the molecular formula C21H22O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one
PubChem CID123895228
Molecular FormulaC21H22O3S2
Molecular Weight386.54 g/mol
Exact Mass386.10
IUPAC Name1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one
SMILESCOc1ccc(SCC(=O)CCCOc2ccc3scc(C)c3c2)cc1
InChIInChI=1S/C21H22O3S2/c1-15-13-26-21-10-7-18(12-20(15)21)24-11-3-4-16(22)14-25-19-8-5-17(23-2)6-9-19/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyAATPJGGZXKRKFB-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one?
The IUPAC name of 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one (CID 123895228) is 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one?
The canonical SMILES for 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one is COc1ccc(SCC(=O)CCCOc2ccc3scc(C)c3c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one?
The InChIKey is AATPJGGZXKRKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S2/c1-15-13-26-21-10-7-18(12-20(15)21)24-11-3-4-16(22)14-25-19-8-5-17(23-2)6-9-19/h5-10,12-13H,3-4,11,14H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one?
1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one has a molecular weight of 386.54 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfanyl-5-[(3-methyl-1-benzothiophen-5-yl)oxy]pentan-2-one is sourced from PubChem (CID 123895228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).