(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane

C15H20O3S — CID 135049708

IUPAC(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane
SMILESC[C@H]1C[C@H](S(=O)c2ccccc2)[C@]2(CCCCO2)O1
InChIInChI=1S/C15H20O3S/c1-12-11-14(15(18-12)9-5-6-10-17-15)19(16)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-,15-,19?/m0/s1
InChIKeyWBKAXLABWBWQFC-FYJDTYRHSA-N
MW280.39 g/mol
LogP2.87
Rot. Bonds2

About (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane

(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane (PubChem CID 135049708) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane
PubChem CID135049708
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane
SMILESC[C@H]1C[C@H](S(=O)c2ccccc2)[C@]2(CCCCO2)O1
InChIInChI=1S/C15H20O3S/c1-12-11-14(15(18-12)9-5-6-10-17-15)19(16)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-,15-,19?/m0/s1
InChIKeyWBKAXLABWBWQFC-FYJDTYRHSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295
(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 14730010
(2R,4aR,6S,8aR)-2-(benzenesulfonyl)-6-methoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 25197716
(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 71560081
2-(Benzenesulfinyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxane
CID 72966438
(2R,3S,4S,5R,6R)-2-(benzenesulfinyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxane
CID 101161089
(2-Methyl-1,6-dioxaspiro[4.4]nonan-4-yl)-methylimino-oxo-phenyl-lambda6-sulfane
CID 101808658
(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 134878547

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane?
The IUPAC name of (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane (CID 135049708) is (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane.
What is the SMILES notation for (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane?
The canonical SMILES for (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane is C[C@H]1C[C@H](S(=O)c2ccccc2)[C@]2(CCCCO2)O1.
What is the InChIKey of (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane?
The InChIKey is WBKAXLABWBWQFC-FYJDTYRHSA-N. The full InChI is InChI=1S/C15H20O3S/c1-12-11-14(15(18-12)9-5-6-10-17-15)19(16)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-,15-,19?/m0/s1.
What are the key properties of (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane?
(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane has a molecular weight of 280.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane is sourced from PubChem (CID 135049708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).