1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one

C21H27NO3S — CID 11530877

IUPAC1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCSc2ccccn2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H27NO3S/c1-15(2)14-18(23)17-9-10-19(16(3)21(17)24)25-12-6-7-13-26-20-8-4-5-11-22-20/h4-5,8-11,15,24H,6-7,12-14H2,1-3H3
InChIKeyXFBJZQIVKIQSON-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.28
Rot. Bonds10

About 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one

1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one (PubChem CID 11530877) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one
PubChem CID11530877
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCSc2ccccn2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H27NO3S/c1-15(2)14-18(23)17-9-10-19(16(3)21(17)24)25-12-6-7-13-26-20-8-4-5-11-22-20/h4-5,8-11,15,24H,6-7,12-14H2,1-3H3
InChIKeyXFBJZQIVKIQSON-UHFFFAOYSA-N
XLogP5.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one (CID 11530877) is 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one is Cc1c(OCCCCSc2ccccn2)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one?
The InChIKey is XFBJZQIVKIQSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-15(2)14-18(23)17-9-10-19(16(3)21(17)24)25-12-6-7-13-26-20-8-4-5-11-22-20/h4-5,8-11,15,24H,6-7,12-14H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one has a molecular weight of 373.52 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-(4-pyridin-2-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 11530877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).