1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol

C22H21FO2S — CID 70688541

IUPAC1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol
SMILESOC(COc1ccc(Cc2ccccc2)cc1)CSc1ccc(F)cc1
InChIInChI=1S/C22H21FO2S/c23-19-8-12-22(13-9-19)26-16-20(24)15-25-21-10-6-18(7-11-21)14-17-4-2-1-3-5-17/h1-13,20,24H,14-16H2
InChIKeyKHNQHSMEUKVRJF-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.95
Rot. Bonds8

About 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol

1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol (PubChem CID 70688541) has the molecular formula C22H21FO2S and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol
PubChem CID70688541
Molecular FormulaC22H21FO2S
Molecular Weight368.47 g/mol
Exact Mass368.12
IUPAC Name1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol
SMILESOC(COc1ccc(Cc2ccccc2)cc1)CSc1ccc(F)cc1
InChIInChI=1S/C22H21FO2S/c23-19-8-12-22(13-9-19)26-16-20(24)15-25-21-10-6-18(7-11-21)14-17-4-2-1-3-5-17/h1-13,20,24H,14-16H2
InChIKeyKHNQHSMEUKVRJF-UHFFFAOYSA-N
XLogP4.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
(1S)-1,5-Anhydro-1-[3-(4-ethoxybenzyl)-4-fluorophenyl]-1-thio-D-glucitol
CID 46204818
Deamino-hydroxytamoxifen
CID 3033897
rac-2-(4-Phenylthiomethyl-phenoxy)-3-phenyl-propanoic Acid
CID 44481227
Benzene, 1-fluoro-4-((2-(4-((1-methylethyl)thio)phenyl)-2-methylpropoxy)methyl)-2-phenoxy-
CID 3068494
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol
CID 166451116
3-(Benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol
CID 3000055
1-(4-Benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
CID 70684290
11-[1-(4-Methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol
CID 10391961
4-[2-Hydroxy-3-(4-phenylphenoxy)propyl]sulfanylphenol
CID 14848950
DIBENZO(b,f)THIEPIN, 3-(ALLYLOXY)-10-ETHYL-11-PHENYL-
CID 55409
Phenol, p-(7-(allyloxy)-11-ethyldibenzo(b,f)thiepin-10-yl)-
CID 3070117

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol (CID 70688541) is 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol is OC(COc1ccc(Cc2ccccc2)cc1)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol?
The InChIKey is KHNQHSMEUKVRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO2S/c23-19-8-12-22(13-9-19)26-16-20(24)15-25-21-10-6-18(7-11-21)14-17-4-2-1-3-5-17/h1-13,20,24H,14-16H2.
What are the key properties of 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol?
1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol has a molecular weight of 368.47 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70688541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).