1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene

C19H23FO3S — CID 57123682

IUPAC1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene
SMILESCOC[C@@H](OC)[C@@H](OC)c1cc(F)cc(SCc2ccccc2)c1
InChIInChI=1S/C19H23FO3S/c1-21-12-18(22-2)19(23-3)15-9-16(20)11-17(10-15)24-13-14-7-5-4-6-8-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyGRLVNPRZFAWTMN-MOPGFXCFSA-N
MW350.46 g/mol
LogP4.47
Rot. Bonds9

About 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene

1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene (PubChem CID 57123682) has the molecular formula C19H23FO3S and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene
PubChem CID57123682
Molecular FormulaC19H23FO3S
Molecular Weight350.46 g/mol
Exact Mass350.14
IUPAC Name1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene
SMILESCOC[C@@H](OC)[C@@H](OC)c1cc(F)cc(SCc2ccccc2)c1
InChIInChI=1S/C19H23FO3S/c1-21-12-18(22-2)19(23-3)15-9-16(20)11-17(10-15)24-13-14-7-5-4-6-8-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyGRLVNPRZFAWTMN-MOPGFXCFSA-N
XLogP4.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene?
The IUPAC name of 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene (CID 57123682) is 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene.
What is the SMILES notation for 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene?
The canonical SMILES for 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene is COC[C@@H](OC)[C@@H](OC)c1cc(F)cc(SCc2ccccc2)c1.
What is the InChIKey of 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene?
The InChIKey is GRLVNPRZFAWTMN-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H23FO3S/c1-21-12-18(22-2)19(23-3)15-9-16(20)11-17(10-15)24-13-14-7-5-4-6-8-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene?
1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene has a molecular weight of 350.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-fluoro-5-[(1S,2R)-1,2,3-trimethoxypropyl]benzene is sourced from PubChem (CID 57123682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).