1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one

C22H29NO3S — CID 11567239

IUPAC1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one
SMILESCc1cc(SCCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)ccn1
InChIInChI=1S/C22H29NO3S/c1-15(2)13-20(24)19-7-8-21(17(4)22(19)25)26-11-5-6-12-27-18-9-10-23-16(3)14-18/h7-10,14-15,25H,5-6,11-13H2,1-4H3
InChIKeyKUNBSPIRTDJBOG-UHFFFAOYSA-N
MW387.55 g/mol
LogP5.58
Rot. Bonds10

About 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one

1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one (PubChem CID 11567239) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one
PubChem CID11567239
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one
SMILESCc1cc(SCCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)ccn1
InChIInChI=1S/C22H29NO3S/c1-15(2)13-20(24)19-7-8-21(17(4)22(19)25)26-11-5-6-12-27-18-9-10-23-16(3)14-18/h7-10,14-15,25H,5-6,11-13H2,1-4H3
InChIKeyKUNBSPIRTDJBOG-UHFFFAOYSA-N
XLogP5.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.58
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

1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one
CID 11537726
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
CID 176768271
[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551883
7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one
CID 11496413
1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one
CID 11610999
1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 11496073
1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
CID 91056779
1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one
CID 69249903
1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 59848652
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one (CID 11567239) is 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one is Cc1cc(SCCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)ccn1.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one?
The InChIKey is KUNBSPIRTDJBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-15(2)13-20(24)19-7-8-21(17(4)22(19)25)26-11-5-6-12-27-18-9-10-23-16(3)14-18/h7-10,14-15,25H,5-6,11-13H2,1-4H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 387.55 g/mol, XLogP of 5.58, 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-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 11567239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).