(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C19H20FNO3S — CID 25314399

IUPAC(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccc(F)cc2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C19H20FNO3S/c20-13-8-6-12(7-9-13)10-21-16-15-11-23-19(24-15)18(17(16)22)25-14-4-2-1-3-5-14/h1-9,15-19,21-22H,10-11H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeySHQABHDTMLZFQX-UJWQCDCRSA-N
MW361.44 g/mol
LogP2.56
Rot. Bonds5

About (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 25314399) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID25314399
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccc(F)cc2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C19H20FNO3S/c20-13-8-6-12(7-9-13)10-21-16-15-11-23-19(24-15)18(17(16)22)25-14-4-2-1-3-5-14/h1-9,15-19,21-22H,10-11H2/t15-,16-,17+,18-,19-/m1/s1
InChIKeySHQABHDTMLZFQX-UJWQCDCRSA-N
XLogP2.56
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3S,4R,5R)-2-(Benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-OL
CID 25314372
(1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960346
(1S,2S,3S,4R,5R)-2-(cyclohexylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960349
(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960352
2-[(4-Fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419435
(1R,2R,3S,4S,5R)-3-(benzylamino)-2-(oxan-2-yloxy)-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 92020568
(1R,2R,3S,4R,5R)-3-(benzylamino)-2-(oxan-2-yloxy)-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 92020599
(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 162796177
(1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2R)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 170851349
(1R,2R,3S,4R,5R)-3-(benzylamino)-2-[(2S)-oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 170851358
4-(Hydroxymethyl)-6-[[3-hydroxy-4-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]cyclohex-4-ene-1,2,3-triol
CID 21021609
(1S,2S,3S,4R,5R)-2-[(2-hydroxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960355

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 25314399) is (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@H]1[C@H](NCc2ccc(F)cc2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is SHQABHDTMLZFQX-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H20FNO3S/c20-13-8-6-12(7-9-13)10-21-16-15-11-23-19(24-15)18(17(16)22)25-14-4-2-1-3-5-14/h1-9,15-19,21-22H,10-11H2/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 361.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25314399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).