2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid

C24H18O6S2 — CID 23586491

IUPAC2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
SMILESCSc1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)c2ccccc2SC)cc1C(=O)O
InChIInChI=1S/C24H18O6S2/c1-31-19-9-5-3-7-13(19)21(25)15-11-18(24(29)30)16(12-17(15)23(27)28)22(26)14-8-4-6-10-20(14)32-2/h3-12H,1-2H3,(H,27,28)(H,29,30)
InChIKeyNYHUSHZSFIOLBK-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.99
Rot. Bonds8

About 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid

2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid (PubChem CID 23586491) has the molecular formula C24H18O6S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid.

Molecular Properties

Compound Name2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
PubChem CID23586491
Molecular FormulaC24H18O6S2
Molecular Weight466.54 g/mol
Exact Mass466.05
IUPAC Name2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
SMILESCSc1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)c2ccccc2SC)cc1C(=O)O
InChIInChI=1S/C24H18O6S2/c1-31-19-9-5-3-7-13(19)21(25)15-11-18(24(29)30)16(12-17(15)23(27)28)22(26)14-8-4-6-10-20(14)32-2/h3-12H,1-2H3,(H,27,28)(H,29,30)
InChIKeyNYHUSHZSFIOLBK-UHFFFAOYSA-N
XLogP4.99
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
(2,4-dichlorophenyl)-(2-methylsulfanylphenyl)methanone
CID 79214960
2-methylsulfanylbenzoate
CID 6932478
(2-methylsulfanylphenyl)-(2-propan-2-yloxyphenyl)methanone
CID 115788569
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
(2-bromo-4-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 79214245
(5-bromothiophen-2-yl)-(2-methylsulfanylphenyl)methanone
CID 79214842
(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone
CID 79593292
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
[2-(azetidin-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone
CID 24725303
1H-indol-3-yl-(2-methylsulfanylphenyl)methanone
CID 79214624
cyclopenta-1,3-dien-1-yl-(2-methylsulfanylphenyl)methanone
CID 102043267

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid?
The IUPAC name of 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid (CID 23586491) is 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid.
What is the SMILES notation for 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid?
The canonical SMILES for 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid is CSc1ccccc1C(=O)c1cc(C(=O)O)c(C(=O)c2ccccc2SC)cc1C(=O)O.
What is the InChIKey of 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid?
The InChIKey is NYHUSHZSFIOLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O6S2/c1-31-19-9-5-3-7-13(19)21(25)15-11-18(24(29)30)16(12-17(15)23(27)28)22(26)14-8-4-6-10-20(14)32-2/h3-12H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid?
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid has a molecular weight of 466.54 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid is sourced from PubChem (CID 23586491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).