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

C15H19FO2S — CID 101245564

IUPAC(3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane
SMILESF[C@@H](Sc1ccccc1)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H19FO2S/c16-14(19-12-7-3-1-4-8-12)13-11-17-15(18-13)9-5-2-6-10-15/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14-/m0/s1
InChIKeyOTCKTXSVOGWULK-KBPBESRZSA-N
MW282.38 g/mol
LogP4.15
Rot. Bonds3

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

(3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 101245564) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane
PubChem CID101245564
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name(3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane
SMILESF[C@@H](Sc1ccccc1)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H19FO2S/c16-14(19-12-7-3-1-4-8-12)13-11-17-15(18-13)9-5-2-6-10-15/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14-/m0/s1
InChIKeyOTCKTXSVOGWULK-KBPBESRZSA-N
XLogP4.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane (CID 101245564) is (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane is F[C@@H](Sc1ccccc1)[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is OTCKTXSVOGWULK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19FO2S/c16-14(19-12-7-3-1-4-8-12)13-11-17-15(18-13)9-5-2-6-10-15/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14-/m0/s1.
What are the key properties of (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane?
(3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 282.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(S)-fluoro(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 101245564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).