4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]

C19H24O2S — CID 101198690

IUPAC4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
SMILESc1ccc(SCC2COC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C19H24O2S/c1-2-4-18(5-3-1)22-12-17-11-20-19(21-17)15-7-13-6-14(9-15)10-16(19)8-13/h1-5,13-17H,6-12H2
InChIKeyRIWHNZDWLHPODV-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.35
Rot. Bonds3

About 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]

4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane] (PubChem CID 101198690) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane].

Molecular Properties

Compound Name4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
PubChem CID101198690
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
SMILESc1ccc(SCC2COC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C19H24O2S/c1-2-4-18(5-3-1)22-12-17-11-20-19(21-17)15-7-13-6-14(9-15)10-16(19)8-13/h1-5,13-17H,6-12H2
InChIKeyRIWHNZDWLHPODV-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(Benzenesulfonylmethyl)-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11337920
CID 9979435
CID 9979435
(4R)-4-[(S)-fluoro(phenylsulfanyl)methyl]spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341051
17'-Phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]
CID 11211816
6-Methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11279444
6-(Benzenesulfinylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 60052633
8-Phenyl-8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 140125847
8-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 167321807
[4-(2-Adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 176774424
[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium
CID 176774431
(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
(4R)-4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341050

Frequently Asked Questions

What is the IUPAC name of 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]?
The IUPAC name of 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane] (CID 101198690) is 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane].
What is the SMILES notation for 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]?
The canonical SMILES for 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane] is c1ccc(SCC2COC3(O2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]?
The InChIKey is RIWHNZDWLHPODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c1-2-4-18(5-3-1)22-12-17-11-20-19(21-17)15-7-13-6-14(9-15)10-16(19)8-13/h1-5,13-17H,6-12H2.
What are the key properties of 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]?
4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane] has a molecular weight of 316.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane] is sourced from PubChem (CID 101198690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).