1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene

C23H22BrClOS — CID 3067144

IUPAC1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene
SMILESCC(C)(CSCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22BrClOS/c1-23(2,18-6-10-20(25)11-7-18)16-27-15-17-4-3-5-22(14-17)26-21-12-8-19(24)9-13-21/h3-14H,15-16H2,1-2H3
InChIKeyHODFCHGSFWQPAC-UHFFFAOYSA-N
MW461.85 g/mol
LogP8.11
Rot. Bonds7

About 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene

1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene (PubChem CID 3067144) has the molecular formula C23H22BrClOS and a molecular weight of 461.85 g/mol. Its IUPAC name is 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene
PubChem CID3067144
Molecular FormulaC23H22BrClOS
Molecular Weight461.85 g/mol
Exact Mass460.03
IUPAC Name1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene
SMILESCC(C)(CSCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22BrClOS/c1-23(2,18-6-10-20(25)11-7-18)16-27-15-17-4-3-5-22(14-17)26-21-12-8-19(24)9-13-21/h3-14H,15-16H2,1-2H3
InChIKeyHODFCHGSFWQPAC-UHFFFAOYSA-N
XLogP8.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.85
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 151960391
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 151813103
1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene
CID 21269895
1-[[3-(4-chlorophenoxy)phenyl]methoxy]-1-fluoro-2-[4-(methoxymethyl)phenyl]propan-2-ol
CID 174258672
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
2-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-4-phenoxybenzene
CID 21269674
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine
CID 10766039
1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 151805694
O-[3-[3-(4-chlorophenoxy)phenyl]propyl]hydroxylamine
CID 70328093

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene?
The IUPAC name of 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene (CID 3067144) is 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene is CC(C)(CSCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene?
The InChIKey is HODFCHGSFWQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClOS/c1-23(2,18-6-10-20(25)11-7-18)16-27-15-17-4-3-5-22(14-17)26-21-12-8-19(24)9-13-21/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene?
1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene has a molecular weight of 461.85 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene is sourced from PubChem (CID 3067144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).