1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol

C22H18Cl2F2O2S — CID 22049864

IUPAC1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol
SMILESOC(COc1ccc(F)cc1F)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2F2O2S/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)29-13-19(27)12-28-21-10-9-18(25)11-20(21)26/h1-11,19,22,27H,12-13H2
InChIKeyYPUSVHGRWWVYOB-UHFFFAOYSA-N
MW455.35 g/mol
LogP6.53
Rot. Bonds8

About 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol

1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol (PubChem CID 22049864) has the molecular formula C22H18Cl2F2O2S and a molecular weight of 455.35 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol
PubChem CID22049864
Molecular FormulaC22H18Cl2F2O2S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol
SMILESOC(COc1ccc(F)cc1F)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2F2O2S/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)29-13-19(27)12-28-21-10-9-18(25)11-20(21)26/h1-11,19,22,27H,12-13H2
InChIKeyYPUSVHGRWWVYOB-UHFFFAOYSA-N
XLogP6.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol?
The IUPAC name of 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol (CID 22049864) is 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol is OC(COc1ccc(F)cc1F)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol?
The InChIKey is YPUSVHGRWWVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F2O2S/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)29-13-19(27)12-28-21-10-9-18(25)11-20(21)26/h1-11,19,22,27H,12-13H2.
What are the key properties of 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol?
1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol has a molecular weight of 455.35 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenoxy)propan-2-ol is sourced from PubChem (CID 22049864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).