1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene

C24H22ClF3O2S — CID 151099456

IUPAC1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene
SMILESCC(C)(CSCc1cccc(Oc2ccccc2Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3O2S/c1-23(2,18-10-12-19(13-11-18)30-24(26,27)28)16-31-15-17-6-5-7-20(14-17)29-22-9-4-3-8-21(22)25/h3-14H,15-16H2,1-2H3
InChIKeyMNUVIPBDVOKHGW-UHFFFAOYSA-N
MW466.95 g/mol
LogP8.24
Rot. Bonds8

About 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene

1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene (PubChem CID 151099456) has the molecular formula C24H22ClF3O2S and a molecular weight of 466.95 g/mol. Its IUPAC name is 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene.

Molecular Properties

Compound Name1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene
PubChem CID151099456
Molecular FormulaC24H22ClF3O2S
Molecular Weight466.95 g/mol
Exact Mass466.10
IUPAC Name1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene
SMILESCC(C)(CSCc1cccc(Oc2ccccc2Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3O2S/c1-23(2,18-10-12-19(13-11-18)30-24(26,27)28)16-31-15-17-6-5-7-20(14-17)29-22-9-4-3-8-21(22)25/h3-14H,15-16H2,1-2H3
InChIKeyMNUVIPBDVOKHGW-UHFFFAOYSA-N
XLogP8.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene?
The IUPAC name of 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene (CID 151099456) is 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene.
What is the SMILES notation for 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene?
The canonical SMILES for 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene is CC(C)(CSCc1cccc(Oc2ccccc2Cl)c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene?
The InChIKey is MNUVIPBDVOKHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3O2S/c1-23(2,18-10-12-19(13-11-18)30-24(26,27)28)16-31-15-17-6-5-7-20(14-17)29-22-9-4-3-8-21(22)25/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene?
1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene has a molecular weight of 466.95 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[3-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]sulfanylmethyl]phenoxy]benzene is sourced from PubChem (CID 151099456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).