9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane

C16H22O2S — CID 11129631

IUPAC9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane
SMILESc1ccc(SCCCC2CCCC23OCCO3)cc1
InChIInChI=1S/C16H22O2S/c1-2-8-15(9-3-1)19-13-5-7-14-6-4-10-16(14)17-11-12-18-16/h1-3,8-9,14H,4-7,10-13H2
InChIKeyOQRPMGHCUURNAA-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.10
Rot. Bonds5

About 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane

9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane (PubChem CID 11129631) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane
PubChem CID11129631
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane
SMILESc1ccc(SCCCC2CCCC23OCCO3)cc1
InChIInChI=1S/C16H22O2S/c1-2-8-15(9-3-1)19-13-5-7-14-6-4-10-16(14)17-11-12-18-16/h1-3,8-9,14H,4-7,10-13H2
InChIKeyOQRPMGHCUURNAA-UHFFFAOYSA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
(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
9-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
CID 15122647
(7S)-7-Methyl-7-[(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.4]nonane
CID 71418403
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
CID 134876254
2-[10-(Benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
CID 134879378
(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-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10447886
9-[(Z)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10470423
(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane
CID 10660269

Frequently Asked Questions

What is the IUPAC name of 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane (CID 11129631) is 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane is c1ccc(SCCCC2CCCC23OCCO3)cc1.
What is the InChIKey of 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane?
The InChIKey is OQRPMGHCUURNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-2-8-15(9-3-1)19-13-5-7-14-6-4-10-16(14)17-11-12-18-16/h1-3,8-9,14H,4-7,10-13H2.
What are the key properties of 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane?
9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane has a molecular weight of 278.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 11129631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).