1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one

C23H30O3S — CID 176768271

IUPAC1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
SMILESCc1c(OCCCCSc2ccccc2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C23H30O3S/c1-17-21(13-12-19(22(17)25)20(24)16-23(2,3)4)26-14-8-9-15-27-18-10-6-5-7-11-18/h5-7,10-13,25H,8-9,14-16H2,1-4H3
InChIKeyIFHXRVJWSDEZBX-UHFFFAOYSA-N
MW386.56 g/mol
LogP6.27
Rot. Bonds9

About 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one

1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one (PubChem CID 176768271) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
PubChem CID176768271
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
SMILESCc1c(OCCCCSc2ccccc2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C23H30O3S/c1-17-21(13-12-19(22(17)25)20(24)16-23(2,3)4)26-14-8-9-15-27-18-10-6-5-7-11-18/h5-7,10-13,25H,8-9,14-16H2,1-4H3
InChIKeyIFHXRVJWSDEZBX-UHFFFAOYSA-N
XLogP6.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 126511484
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one
CID 11567239
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
CID 118447076
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 144944424
3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid
CID 164623088
3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
CID 176768268

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one (CID 176768271) is 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one is Cc1c(OCCCCSc2ccccc2)ccc(C(=O)CC(C)(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is IFHXRVJWSDEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3S/c1-17-21(13-12-19(22(17)25)20(24)16-23(2,3)4)26-14-8-9-15-27-18-10-6-5-7-11-18/h5-7,10-13,25H,8-9,14-16H2,1-4H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one?
1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 386.56 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 176768271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).