2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane

C37H43FO2S2 — CID 157452428

IUPAC2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane
SMILESCC(C)c1cc2ccccc2s1.CC(C)c1ccc(-c2ccc(F)cc2)s1.CC(C)c1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C13H13FS.C13H18O2.C11H12S/c1-9(2)12-7-8-13(15-12)10-3-5-11(14)6-4-10;1-10(2)11-3-5-12(6-4-11)15-13-7-8-14-9-13;1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-9H,1-2H3;3-6,10,13H,7-9H2,1-2H3;3-8H,1-2H3/t;13-;/m.0./s1
InChIKeyBSYMRYTUPAGOQR-QESDSITOSA-N
MW602.88 g/mol
LogP11.68
Rot. Bonds6

About 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane

2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane (PubChem CID 157452428) has the molecular formula C37H43FO2S2 and a molecular weight of 602.88 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane
PubChem CID157452428
Molecular FormulaC37H43FO2S2
Molecular Weight602.88 g/mol
Exact Mass602.27
IUPAC Name2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane
SMILESCC(C)c1cc2ccccc2s1.CC(C)c1ccc(-c2ccc(F)cc2)s1.CC(C)c1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C13H13FS.C13H18O2.C11H12S/c1-9(2)12-7-8-13(15-12)10-3-5-11(14)6-4-10;1-10(2)11-3-5-12(6-4-11)15-13-7-8-14-9-13;1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-9H,1-2H3;3-6,10,13H,7-9H2,1-2H3;3-8H,1-2H3/t;13-;/m.0./s1
InChIKeyBSYMRYTUPAGOQR-QESDSITOSA-N
XLogP11.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene
CID 158607487
(3S)-3-(4-propan-2-ylphenoxy)oxolane
CID 59112216
1-[4-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556855
(1S)-1-[4-(oxolan-3-yloxy)phenyl]ethanamine;hydrochloride
CID 175741673
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene
CID 162107296
(3S)-3-(3-methoxy-5-propan-2-ylphenoxy)oxolane
CID 59511891
(3R)-3-(3-methoxy-5-propan-2-ylphenoxy)oxolane
CID 59511904
N-[1-(1-benzothiophen-2-yl)ethyl]oxan-4-amine
CID 115718255
(4-fluoro-2-phenylmethoxyphenyl)-[4-[(3R)-oxolan-3-yl]oxyphenyl]methanol
CID 69201826
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4,5-triol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 159351916
(1R)-1-[3-[(3R)-oxolan-3-yl]oxyphenyl]ethanamine
CID 67021938
3-(4-fluoro-2-propan-2-ylphenoxy)oxolane
CID 164786398

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane?
The IUPAC name of 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane (CID 157452428) is 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane.
What is the SMILES notation for 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane?
The canonical SMILES for 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane is CC(C)c1cc2ccccc2s1.CC(C)c1ccc(-c2ccc(F)cc2)s1.CC(C)c1ccc(O[C@H]2CCOC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane?
The InChIKey is BSYMRYTUPAGOQR-QESDSITOSA-N. The full InChI is InChI=1S/C13H13FS.C13H18O2.C11H12S/c1-9(2)12-7-8-13(15-12)10-3-5-11(14)6-4-10;1-10(2)11-3-5-12(6-4-11)15-13-7-8-14-9-13;1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-9H,1-2H3;3-6,10,13H,7-9H2,1-2H3;3-8H,1-2H3/t;13-;/m.0./s1.
What are the key properties of 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane?
2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane has a molecular weight of 602.88 g/mol, XLogP of 11.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene;(3S)-3-(4-propan-2-ylphenoxy)oxolane is sourced from PubChem (CID 157452428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).