3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C26H24O4S2 — CID 142639311

IUPAC3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCCCCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24O4S2/c1-3-4-17-30-20-13-9-18(10-14-20)24-25(27)22-7-5-6-8-23(22)31-26(24)19-11-15-21(16-12-19)32(2,28)29/h5-16H,3-4,17H2,1-2H3
InChIKeySZWYQJMRORPYDQ-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.18
Rot. Bonds7

About 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639311) has the molecular formula C26H24O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639311
Molecular FormulaC26H24O4S2
Molecular Weight464.61 g/mol
Exact Mass464.11
IUPAC Name3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCCCCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24O4S2/c1-3-4-17-30-20-13-9-18(10-14-20)24-25(27)22-7-5-6-8-23(22)31-26(24)19-11-15-21(16-12-19)32(2,28)29/h5-16H,3-4,17H2,1-2H3
InChIKeySZWYQJMRORPYDQ-UHFFFAOYSA-N
XLogP6.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.18
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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Related Compounds

3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639276
3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639417
3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639321
3-(2-chlorophenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639463
3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639462
3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639274
3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639654
3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639441
4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639324
3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene
CID 51111305
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639311) is 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is CCCCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is SZWYQJMRORPYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4S2/c1-3-4-17-30-20-13-9-18(10-14-20)24-25(27)22-7-5-6-8-23(22)31-26(24)19-11-15-21(16-12-19)32(2,28)29/h5-16H,3-4,17H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 464.61 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).