6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide

C18H18FNO3S — CID 139509634

IUPAC6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESO=S1COc2cc(-c3ccc(OCC4CCNC4)c(F)c3)ccc21
InChIInChI=1S/C18H18FNO3S/c19-15-7-13(1-3-16(15)22-10-12-5-6-20-9-12)14-2-4-18-17(8-14)23-11-24(18)21/h1-4,7-8,12,20H,5-6,9-11H2
InChIKeyVMWPTCZXDQLLPX-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.94
Rot. Bonds4

About 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide

6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide (PubChem CID 139509634) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide.

Molecular Properties

Compound Name6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
PubChem CID139509634
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESO=S1COc2cc(-c3ccc(OCC4CCNC4)c(F)c3)ccc21
InChIInChI=1S/C18H18FNO3S/c19-15-7-13(1-3-16(15)22-10-12-5-6-20-9-12)14-2-4-18-17(8-14)23-11-24(18)21/h1-4,7-8,12,20H,5-6,9-11H2
InChIKeyVMWPTCZXDQLLPX-UHFFFAOYSA-N
XLogP2.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509700
6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509630
(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509688
(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509602
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
4-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]phenol;hydrochloride
CID 90026685
3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
(3S)-3-[(2-fluorophenoxy)methyl]pyrrolidine
CID 86316087
(5R)-3-[3-fluoro-4-[[(3R)-pyrrolidin-3-yl]methoxy]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 142699895
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
2-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]ethanamine
CID 170886569
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide?
The IUPAC name of 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide (CID 139509634) is 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide.
What is the SMILES notation for 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide?
The canonical SMILES for 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide is O=S1COc2cc(-c3ccc(OCC4CCNC4)c(F)c3)ccc21.
What is the InChIKey of 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide?
The InChIKey is VMWPTCZXDQLLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-15-7-13(1-3-16(15)22-10-12-5-6-20-9-12)14-2-4-18-17(8-14)23-11-24(18)21/h1-4,7-8,12,20H,5-6,9-11H2.
What are the key properties of 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide?
6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide has a molecular weight of 347.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide is sourced from PubChem (CID 139509634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).