(3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]

C19H24O2S — CID 102129805

IUPAC(3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]
SMILESCSc1ccc(C23CC4C[C@H](C2)C2(OCCO2)[C@@H](C4)C3)cc1
InChIInChI=1S/C19H24O2S/c1-22-17-4-2-14(3-5-17)18-10-13-8-15(11-18)19(16(9-13)12-18)20-6-7-21-19/h2-5,13,15-16H,6-12H2,1H3/t13?,15-,16+,18?
InChIKeyVKKUQNLMFXOBHM-JIPDSPKZSA-N
MW316.47 g/mol
LogP4.23
Rot. Bonds2

About (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]

(3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane] (PubChem CID 102129805) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane].

Molecular Properties

Compound Name(3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]
PubChem CID102129805
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name(3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]
SMILESCSc1ccc(C23CC4C[C@H](C2)C2(OCCO2)[C@@H](C4)C3)cc1
InChIInChI=1S/C19H24O2S/c1-22-17-4-2-14(3-5-17)18-10-13-8-15(11-18)19(16(9-13)12-18)20-6-7-21-19/h2-5,13,15-16H,6-12H2,1H3/t13?,15-,16+,18?
InChIKeyVKKUQNLMFXOBHM-JIPDSPKZSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane] with MolForge

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Related Compounds

CID 20801874
CID 20801874
(4R)-4-[(S)-fluoro(phenylsulfanyl)methyl]spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341051
6-Methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11279444
8-Phenyl-8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 140125847
(8'R,9'S,10'R,11'S,13'S,14'S)-13'-methyl-11'-[4-(4-methylsulfanylphenyl)phenyl]spiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 140376319
[(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate
CID 10714681
(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]
CID 10893765
Spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethyl 4-methylbenzenesulfonate
CID 21606918
4-(Phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
CID 101198690
(4R)-4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341050

Frequently Asked Questions

What is the IUPAC name of (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]?
The IUPAC name of (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane] (CID 102129805) is (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane].
What is the SMILES notation for (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]?
The canonical SMILES for (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane] is CSc1ccc(C23CC4C[C@H](C2)C2(OCCO2)[C@@H](C4)C3)cc1.
What is the InChIKey of (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]?
The InChIKey is VKKUQNLMFXOBHM-JIPDSPKZSA-N. The full InChI is InChI=1S/C19H24O2S/c1-22-17-4-2-14(3-5-17)18-10-13-8-15(11-18)19(16(9-13)12-18)20-6-7-21-19/h2-5,13,15-16H,6-12H2,1H3/t13?,15-,16+,18?.
What are the key properties of (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane]?
(3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane] has a molecular weight of 316.47 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'R)-1'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-adamantane] is sourced from PubChem (CID 102129805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).