9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane

C17H22O3S — CID 10447886

IUPAC9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
SMILESO=S(/C=C/CCC1CCCC12OCCO2)c1ccccc1
InChIInChI=1S/C17H22O3S/c18-21(16-9-2-1-3-10-16)14-5-4-7-15-8-6-11-17(15)19-12-13-20-17/h1-3,5,9-10,14-15H,4,6-8,11-13H2/b14-5+
InChIKeyKEBAJAIWBAEFNK-LHHJGKSTSA-N
MW306.43 g/mol
LogP3.63
Rot. Bonds5

About 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane

9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane (PubChem CID 10447886) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
PubChem CID10447886
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
SMILESO=S(/C=C/CCC1CCCC12OCCO2)c1ccccc1
InChIInChI=1S/C17H22O3S/c18-21(16-9-2-1-3-10-16)14-5-4-7-15-8-6-11-17(15)19-12-13-20-17/h1-3,5,9-10,14-15H,4,6-8,11-13H2/b14-5+
InChIKeyKEBAJAIWBAEFNK-LHHJGKSTSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
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
9-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
CID 15122647
2-[10-(Benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
CID 134879378
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
2-[2-(Benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane
CID 135050252
(10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5927952
9-[(Z)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10470423
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane (CID 10447886) is 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane is O=S(/C=C/CCC1CCCC12OCCO2)c1ccccc1.
What is the InChIKey of 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane?
The InChIKey is KEBAJAIWBAEFNK-LHHJGKSTSA-N. The full InChI is InChI=1S/C17H22O3S/c18-21(16-9-2-1-3-10-16)14-5-4-7-15-8-6-11-17(15)19-12-13-20-17/h1-3,5,9-10,14-15H,4,6-8,11-13H2/b14-5+.
What are the key properties of 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane?
9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane has a molecular weight of 306.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 10447886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).