[5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone

C20H23FO3S — CID 59108980

IUPAC[5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)c2cc(F)ccc2SCC(C)(C)CO)c1
InChIInChI=1S/C20H23FO3S/c1-20(2,12-22)13-25-18-8-7-16(21)10-17(18)19(23)15-6-4-5-14(9-15)11-24-3/h4-10,22H,11-13H2,1-3H3
InChIKeyNVJZFCOHIAMLEQ-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.31
Rot. Bonds8

About [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone

[5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone (PubChem CID 59108980) has the molecular formula C20H23FO3S and a molecular weight of 362.47 g/mol. Its IUPAC name is [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone
PubChem CID59108980
Molecular FormulaC20H23FO3S
Molecular Weight362.47 g/mol
Exact Mass362.14
IUPAC Name[5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)c2cc(F)ccc2SCC(C)(C)CO)c1
InChIInChI=1S/C20H23FO3S/c1-20(2,12-22)13-25-18-8-7-16(21)10-17(18)19(23)15-6-4-5-14(9-15)11-24-3/h4-10,22H,11-13H2,1-3H3
InChIKeyNVJZFCOHIAMLEQ-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-{[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]thio}benzoate
CID 2826069
Methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate
CID 118708883
Methyl 2-(m-methylbenzylthio)-5-trifluoromethylbenzoate
CID 13787728
1-(9-Fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
CID 15567804
2-(2-Benzyloxyethyl)thio-2',4'-difluoroacetophenone
CID 18786643
Methyl 2-benzylthio-5-trifluoromethylbenzoate
CID 20205041
[2-[2-Butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone
CID 20728367
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 20728379
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal
CID 20728380
Methyl 2-phenacylsulfanyl-5-(trifluoromethyl)benzoate
CID 21544479
2-[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl-3-methylbenzoic acid
CID 21544488
Methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate
CID 54360757

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone?
The IUPAC name of [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone (CID 59108980) is [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone is COCc1cccc(C(=O)c2cc(F)ccc2SCC(C)(C)CO)c1.
What is the InChIKey of [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone?
The InChIKey is NVJZFCOHIAMLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3S/c1-20(2,12-22)13-25-18-8-7-16(21)10-17(18)19(23)15-6-4-5-14(9-15)11-24-3/h4-10,22H,11-13H2,1-3H3.
What are the key properties of [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone?
[5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone has a molecular weight of 362.47 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 59108980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).