2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one

C19H22O3S2 — CID 141015410

IUPAC2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one
SMILESCSc1cc(C(C)C(=O)C(C)c2ccc(O)c(SC)c2)ccc1O
InChIInChI=1S/C19H22O3S2/c1-11(13-5-7-15(20)17(9-13)23-3)19(22)12(2)14-6-8-16(21)18(10-14)24-4/h5-12,20-21H,1-4H3
InChIKeyMUWNASYYGMTXRB-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.02
Rot. Bonds6

About 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one

2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one (PubChem CID 141015410) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one
PubChem CID141015410
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one
SMILESCSc1cc(C(C)C(=O)C(C)c2ccc(O)c(SC)c2)ccc1O
InChIInChI=1S/C19H22O3S2/c1-11(13-5-7-15(20)17(9-13)23-3)19(22)12(2)14-6-8-16(21)18(10-14)24-4/h5-12,20-21H,1-4H3
InChIKeyMUWNASYYGMTXRB-UHFFFAOYSA-N
XLogP5.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one?
The IUPAC name of 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one (CID 141015410) is 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one?
The canonical SMILES for 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one is CSc1cc(C(C)C(=O)C(C)c2ccc(O)c(SC)c2)ccc1O.
What is the InChIKey of 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one?
The InChIKey is MUWNASYYGMTXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c1-11(13-5-7-15(20)17(9-13)23-3)19(22)12(2)14-6-8-16(21)18(10-14)24-4/h5-12,20-21H,1-4H3.
What are the key properties of 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one?
2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one has a molecular weight of 362.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-hydroxy-3-methylsulfanylphenyl)pentan-3-one is sourced from PubChem (CID 141015410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).