(3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane

C15H19FO3S — CID 101245566

IUPAC(3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(c1ccccc1)[C@H](F)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H19FO3S/c16-14(20(17)12-7-3-1-4-8-12)13-11-18-15(19-13)9-5-2-6-10-15/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14-,20?/m0/s1
InChIKeyCBYDXNPEEMIWDB-JWDIZXQDSA-N
MW298.38 g/mol
LogP3.17
Rot. Bonds3

About (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane

(3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 101245566) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane
PubChem CID101245566
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name(3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(c1ccccc1)[C@H](F)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H19FO3S/c16-14(20(17)12-7-3-1-4-8-12)13-11-18-15(19-13)9-5-2-6-10-15/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14-,20?/m0/s1
InChIKeyCBYDXNPEEMIWDB-JWDIZXQDSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
4-[Fluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one
CID 11276240
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
2-[(4-Fluorophenyl)sulfonylmethyl]oxolane
CID 60454201
2-(Benzenesulfonyl)-6-[(4-fluorocyclohexyl)oxymethyl]oxane
CID 140423768
(6S)-2-(benzenesulfonyl)-6-[(4-fluorocyclohexyl)oxymethyl]oxane
CID 140438463
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane (CID 101245566) is (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane is O=S(c1ccccc1)[C@H](F)[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is CBYDXNPEEMIWDB-JWDIZXQDSA-N. The full InChI is InChI=1S/C15H19FO3S/c16-14(20(17)12-7-3-1-4-8-12)13-11-18-15(19-13)9-5-2-6-10-15/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14-,20?/m0/s1.
What are the key properties of (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane?
(3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 298.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 101245566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).