1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene

C17H18F2OS — CID 97318540

IUPAC1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene
SMILESCC[C@H](c1ccccc1)[S@](=O)[C@@H](C)c1c(F)cccc1F
InChIInChI=1S/C17H18F2OS/c1-3-16(13-8-5-4-6-9-13)21(20)12(2)17-14(18)10-7-11-15(17)19/h4-12,16H,3H2,1-2H3/t12-,16+,21+/m0/s1
InChIKeyZOBKMYLPMBHCLW-CFTTWAEZSA-N
MW308.39 g/mol
LogP4.93
Rot. Bonds5

About 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene

1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene (PubChem CID 97318540) has the molecular formula C17H18F2OS and a molecular weight of 308.39 g/mol. Its IUPAC name is 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene
PubChem CID97318540
Molecular FormulaC17H18F2OS
Molecular Weight308.39 g/mol
Exact Mass308.10
IUPAC Name1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene
SMILESCC[C@H](c1ccccc1)[S@](=O)[C@@H](C)c1c(F)cccc1F
InChIInChI=1S/C17H18F2OS/c1-3-16(13-8-5-4-6-9-13)21(20)12(2)17-14(18)10-7-11-15(17)19/h4-12,16H,3H2,1-2H3/t12-,16+,21+/m0/s1
InChIKeyZOBKMYLPMBHCLW-CFTTWAEZSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,6-difluorophenyl)-3-methyl-2-phenylpentan-1-amine
CID 115859848
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
1,3-difluoro-2-pentan-3-ylbenzene
CID 123525738
1-(1-phenylpentylsulfinyl)pentylbenzene
CID 118387967
1-(2,6-difluorophenyl)-2-phenylbutan-1-one
CID 114972889
2-butan-2-ylsulfinyl-2-phenylacetic acid
CID 106677328
1-(2,6-difluorophenyl)-2-[[(1R)-1-phenylethyl]amino]ethanol
CID 78953069
[(1R)-1-methylsulfinylethyl]benzene
CID 15685613
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-phenylpentanamide
CID 111451449
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81380238
1-(2-fluorophenyl)sulfinylbutan-2-amine
CID 64658337
(3R)-3-phenylpentanal
CID 12598589

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene (CID 97318540) is 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene is CC[C@H](c1ccccc1)[S@](=O)[C@@H](C)c1c(F)cccc1F.
What is the InChIKey of 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene?
The InChIKey is ZOBKMYLPMBHCLW-CFTTWAEZSA-N. The full InChI is InChI=1S/C17H18F2OS/c1-3-16(13-8-5-4-6-9-13)21(20)12(2)17-14(18)10-7-11-15(17)19/h4-12,16H,3H2,1-2H3/t12-,16+,21+/m0/s1.
What are the key properties of 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene?
1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene has a molecular weight of 308.39 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[(1S)-1-[(R)-[(1R)-1-phenylpropyl]sulfinyl]ethyl]benzene is sourced from PubChem (CID 97318540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).