(3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane

C17H24OS — CID 11076707

IUPAC(3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane
SMILESC[C@@H]1COC2(CCCCCC2)[C@H]1Sc1ccccc1
InChIInChI=1S/C17H24OS/c1-14-13-18-17(11-7-2-3-8-12-17)16(14)19-15-9-5-4-6-10-15/h4-6,9-10,14,16H,2-3,7-8,11-13H2,1H3/t14-,16+/m1/s1
InChIKeyDBAPTUQLAWBQQZ-ZBFHGGJFSA-N
MW276.44 g/mol
LogP4.91
Rot. Bonds2

About (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane

(3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane (PubChem CID 11076707) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane.

Molecular Properties

Compound Name(3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane
PubChem CID11076707
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name(3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane
SMILESC[C@@H]1COC2(CCCCCC2)[C@H]1Sc1ccccc1
InChIInChI=1S/C17H24OS/c1-14-13-18-17(11-7-2-3-8-12-17)16(14)19-15-9-5-4-6-10-15/h4-6,9-10,14,16H,2-3,7-8,11-13H2,1H3/t14-,16+/m1/s1
InChIKeyDBAPTUQLAWBQQZ-ZBFHGGJFSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylsulfanyl-1-oxaspiro[2.5]octane
CID 15576573
(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one
CID 23253915
(2-methylcyclohexyl)sulfanylbenzene
CID 13479841
2,2-bis(phenylsulfanyl)oxane
CID 14100930
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270
(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
CID 11792893
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
[(1R,2R,3R)-2-methyl-2-[(1S,2R)-1-methyl-2-phenylcyclopropyl]-3-phenylcyclopropyl]sulfanylbenzene
CID 132915328
[(1S,2S,3S)-2-methyl-2-[(1R,2S)-1-methyl-2-phenylcyclopropyl]-3-phenylcyclopropyl]sulfanylbenzene
CID 132915327
3-phenyl-1-oxa-4-thiaspiro[4.5]decane
CID 13448917
9-methyl-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-ol
CID 59972230
5-(2-methylphenyl)-1-oxaspiro[3.5]nonane
CID 156803422

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane?
The IUPAC name of (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane (CID 11076707) is (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane.
What is the SMILES notation for (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane?
The canonical SMILES for (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane is C[C@@H]1COC2(CCCCCC2)[C@H]1Sc1ccccc1.
What is the InChIKey of (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane?
The InChIKey is DBAPTUQLAWBQQZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H24OS/c1-14-13-18-17(11-7-2-3-8-12-17)16(14)19-15-9-5-4-6-10-15/h4-6,9-10,14,16H,2-3,7-8,11-13H2,1H3/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane?
(3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane has a molecular weight of 276.44 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane is sourced from PubChem (CID 11076707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).