2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid

C19H22O4S — CID 10043248

IUPAC2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H22O4S/c1-11(2)16-9-14(5-6-17(16)20)23-19-12(3)7-15(8-13(19)4)24-10-18(21)22/h5-9,11,20H,10H2,1-4H3,(H,21,22)
InChIKeyBRJMQPVPYANNPC-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.10
Rot. Bonds6

About 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid

2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid (PubChem CID 10043248) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid
PubChem CID10043248
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H22O4S/c1-11(2)16-9-14(5-6-17(16)20)23-19-12(3)7-15(8-13(19)4)24-10-18(21)22/h5-9,11,20H,10H2,1-4H3,(H,21,22)
InChIKeyBRJMQPVPYANNPC-UHFFFAOYSA-N
XLogP5.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid (CID 10043248) is 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid is Cc1cc(SCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid?
The InChIKey is BRJMQPVPYANNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-11(2)16-9-14(5-6-17(16)20)23-19-12(3)7-15(8-13(19)4)24-10-18(21)22/h5-9,11,20H,10H2,1-4H3,(H,21,22).
What are the key properties of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid?
2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid has a molecular weight of 346.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylacetic acid is sourced from PubChem (CID 10043248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).