[4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium

C27H29O3S+ — CID 140699184

IUPAC[4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium
SMILESc1ccc([S+](c2ccccc2)c2ccc(OCC3COC4(CCCCC4)O3)cc2)cc1
InChIInChI=1S/C27H29O3S/c1-4-10-24(11-5-1)31(25-12-6-2-7-13-25)26-16-14-22(15-17-26)28-20-23-21-29-27(30-23)18-8-3-9-19-27/h1-2,4-7,10-17,23H,3,8-9,18-21H2/q+1
InChIKeyCCLQMLVCWKJWIS-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.24
Rot. Bonds6

About [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium

[4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium (PubChem CID 140699184) has the molecular formula C27H29O3S+ and a molecular weight of 433.59 g/mol. Its IUPAC name is [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium
PubChem CID140699184
Molecular FormulaC27H29O3S+
Molecular Weight433.59 g/mol
Exact Mass433.18
IUPAC Name[4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium
SMILESc1ccc([S+](c2ccccc2)c2ccc(OCC3COC4(CCCCC4)O3)cc2)cc1
InChIInChI=1S/C27H29O3S/c1-4-10-24(11-5-1)31(25-12-6-2-7-13-25)26-16-14-22(15-17-26)28-20-23-21-29-27(30-23)18-8-3-9-19-27/h1-2,4-7,10-17,23H,3,8-9,18-21H2/q+1
InChIKeyCCLQMLVCWKJWIS-UHFFFAOYSA-N
XLogP6.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
CID 10880840
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-ethoxybenzamide
CID 18583806
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate
CID 70345811
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine
CID 10225976
1,4-dioxaspiro[4.5]decan-3-ylmethyl methanesulfonate
CID 22601517
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethoxybenzamide
CID 18583934
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
CID 134157330
(2S)-3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-phenyl-1,3-oxazolidine
CID 7350920
[7,7,9,9-tetramethyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl benzoate
CID 58759256

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium (CID 140699184) is [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium is c1ccc([S+](c2ccccc2)c2ccc(OCC3COC4(CCCCC4)O3)cc2)cc1.
What is the InChIKey of [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium?
The InChIKey is CCLQMLVCWKJWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29O3S/c1-4-10-24(11-5-1)31(25-12-6-2-7-13-25)26-16-14-22(15-17-26)28-20-23-21-29-27(30-23)18-8-3-9-19-27/h1-2,4-7,10-17,23H,3,8-9,18-21H2/q+1.
What are the key properties of [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium?
[4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium has a molecular weight of 433.59 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 140699184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).