1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene

C12H17FO2S — CID 99859236

IUPAC1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene
SMILESCC(C)OCCC[S@@](=O)c1cccc(F)c1
InChIInChI=1S/C12H17FO2S/c1-10(2)15-7-4-8-16(14)12-6-3-5-11(13)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3/t16-/m1/s1
InChIKeyLBLLTYGNWYNOEJ-MRXNPFEDSA-N
MW244.33 g/mol
LogP2.75
Rot. Bonds6

About 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene

1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene (PubChem CID 99859236) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene
PubChem CID99859236
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene
SMILESCC(C)OCCC[S@@](=O)c1cccc(F)c1
InChIInChI=1S/C12H17FO2S/c1-10(2)15-7-4-8-16(14)12-6-3-5-11(13)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3/t16-/m1/s1
InChIKeyLBLLTYGNWYNOEJ-MRXNPFEDSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene?
The IUPAC name of 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene (CID 99859236) is 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene.
What is the SMILES notation for 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene?
The canonical SMILES for 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene is CC(C)OCCC[S@@](=O)c1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene?
The InChIKey is LBLLTYGNWYNOEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-10(2)15-7-4-8-16(14)12-6-3-5-11(13)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene?
1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene has a molecular weight of 244.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene is sourced from PubChem (CID 99859236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).