4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol

C24H22F2O2S — CID 162623305

IUPAC4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol
SMILESOc1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22F2O2S/c25-24(26)16-23(29-22-14-9-20(27)10-15-22)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23,27H,8,13,17H2
InChIKeyXFJBSJVXCQGYEP-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.85
Rot. Bonds9

About 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol

4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol (PubChem CID 162623305) has the molecular formula C24H22F2O2S and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol.

Molecular Properties

Compound Name4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol
PubChem CID162623305
Molecular FormulaC24H22F2O2S
Molecular Weight412.50 g/mol
Exact Mass412.13
IUPAC Name4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol
SMILESOc1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22F2O2S/c25-24(26)16-23(29-22-14-9-20(27)10-15-22)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23,27H,8,13,17H2
InChIKeyXFJBSJVXCQGYEP-UHFFFAOYSA-N
XLogP6.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol?
The IUPAC name of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol (CID 162623305) is 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol.
What is the SMILES notation for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol?
The canonical SMILES for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol is Oc1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol?
The InChIKey is XFJBSJVXCQGYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O2S/c25-24(26)16-23(29-22-14-9-20(27)10-15-22)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23,27H,8,13,17H2.
What are the key properties of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol?
4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol has a molecular weight of 412.50 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylphenol is sourced from PubChem (CID 162623305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).