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

C21H27NO3S — CID 11187949

IUPAC1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCSc2ccncc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H27NO3S/c1-15(2)14-19(23)18-6-7-20(16(3)21(18)24)25-12-4-5-13-26-17-8-10-22-11-9-17/h6-11,15,24H,4-5,12-14H2,1-3H3
InChIKeyBBMHENISQZYUSJ-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.28
Rot. Bonds10

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

1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one (PubChem CID 11187949) 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-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one
PubChem CID11187949
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCSc2ccncc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H27NO3S/c1-15(2)14-19(23)18-6-7-20(16(3)21(18)24)25-12-4-5-13-26-17-8-10-22-11-9-17/h6-11,15,24H,4-5,12-14H2,1-3H3
InChIKeyBBMHENISQZYUSJ-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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Related Compounds

7-(benzyloxy)-3-phenyl-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10026826
7-hydroxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10069029
7-hydroxy-3-(4-hydroxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10317448
7-Methoxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4H-1-benzopyran-4-one
CID 11153057
7-Hydroxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164320
7-Methoxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164739
7-methoxy-3-(4-methylphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11176755
3-(4-Methoxyphenyl)-7-(phenylmethoxy)-2-[(4-pyridylmethyl)thio]4H-1-benzopyran-4-one
CID 11179136
7-methoxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11246736
7-Hydroxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11417114
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
Dilmefone
CID 6445006

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one (CID 11187949) is 1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one is Cc1c(OCCCCSc2ccncc2)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one?
The InChIKey is BBMHENISQZYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-15(2)14-19(23)18-6-7-20(16(3)21(18)24)25-12-4-5-13-26-17-8-10-22-11-9-17/h6-11,15,24H,4-5,12-14H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-(4-pyridin-4-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-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 11187949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).