2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one

C23H20O2S — CID 141484932

IUPAC2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one
SMILESCOc1ccc(-c2ccc3sc4ccc(C(C)C)cc4c(=O)c3c2)cc1
InChIInChI=1S/C23H20O2S/c1-14(2)16-6-10-21-19(12-16)23(24)20-13-17(7-11-22(20)26-21)15-4-8-18(25-3)9-5-15/h4-14H,1-3H3
InChIKeyQIPGPZLZOLNAFE-UHFFFAOYSA-N
MW360.48 g/mol
LogP6.21
Rot. Bonds3

About 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one

2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one (PubChem CID 141484932) has the molecular formula C23H20O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one
PubChem CID141484932
Molecular FormulaC23H20O2S
Molecular Weight360.48 g/mol
Exact Mass360.12
IUPAC Name2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one
SMILESCOc1ccc(-c2ccc3sc4ccc(C(C)C)cc4c(=O)c3c2)cc1
InChIInChI=1S/C23H20O2S/c1-14(2)16-6-10-21-19(12-16)23(24)20-13-17(7-11-22(20)26-21)15-4-8-18(25-3)9-5-15/h4-14H,1-3H3
InChIKeyQIPGPZLZOLNAFE-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
2-Methoxythioxanthone
CID 617984
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
2-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
CID 24944977
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449197
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-, 1,1-dioxide, (Z)-
CID 6449208

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one?
The IUPAC name of 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one (CID 141484932) is 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one?
The canonical SMILES for 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one is COc1ccc(-c2ccc3sc4ccc(C(C)C)cc4c(=O)c3c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one?
The InChIKey is QIPGPZLZOLNAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2S/c1-14(2)16-6-10-21-19(12-16)23(24)20-13-17(7-11-22(20)26-21)15-4-8-18(25-3)9-5-15/h4-14H,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one?
2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one has a molecular weight of 360.48 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-propan-2-ylthioxanthen-9-one is sourced from PubChem (CID 141484932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).