1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone

C66H86O6S5+4 — CID 158142523

IUPAC1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESCCSc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1cc(C)cc(C(=O)C(C)[S+]2CCCCC2)c1.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H25O2S.C18H19O2S.C16H23OS.C14H19OS2/c2*19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-12-9-13(2)11-15(10-12)16(17)14(3)18-7-5-4-6-8-18;1-2-16-13-7-5-12(6-8-13)14(15)11-17-9-3-4-10-17/h8-11,16H,1-7,12-14H2;1-3,6-11H,4-5,12-14H2;9-11,14H,4-8H2,1-3H3;5-8H,2-4,9-11H2,1H3/q4*+1
InChIKeyFUCPZBQYZMQDBO-UHFFFAOYSA-N
MW1135.74 g/mol
LogP15.14
Rot. Bonds18

About 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone

1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 158142523) has the molecular formula C66H86O6S5+4 and a molecular weight of 1135.74 g/mol. Its IUPAC name is 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID158142523
Molecular FormulaC66H86O6S5+4
Molecular Weight1135.74 g/mol
Exact Mass1134.50
IUPAC Name1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESCCSc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1cc(C)cc(C(=O)C(C)[S+]2CCCCC2)c1.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H25O2S.C18H19O2S.C16H23OS.C14H19OS2/c2*19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-12-9-13(2)11-15(10-12)16(17)14(3)18-7-5-4-6-8-18;1-2-16-13-7-5-12(6-8-13)14(15)11-17-9-3-4-10-17/h8-11,16H,1-7,12-14H2;1-3,6-11H,4-5,12-14H2;9-11,14H,4-8H2,1-3H3;5-8H,2-4,9-11H2,1H3/q4*+1
InChIKeyFUCPZBQYZMQDBO-UHFFFAOYSA-N
XLogP15.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.74
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone with MolForge

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one
CID 5467689
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693258
CID 139733122
CID 139733122
CID 139733607
CID 139733607
1-Adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate
CID 160279535
S-(4-pentylphenyl) 4-heptoxybenzenecarbothioate
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(3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one
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Butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium
CID 18982276
Tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium
CID 18982503
(4-Methoxyphenyl)-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]methanone
CID 21026457
[4-[4-[4-Methyl-3-[4-(4-phenoxyphenoxy)benzoyl]phenyl]phenyl]sulfanylphenyl]-(4-methylphenyl)methanone
CID 21026461
1-[4-[2-(4-Acetylphenoxy)ethoxy]phenyl]ethanone;1-[4-(4-acetylphenoxy)phenyl]ethanone;1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone (CID 158142523) is 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone is CCSc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1cc(C)cc(C(=O)C(C)[S+]2CCCCC2)c1.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is FUCPZBQYZMQDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O2S.C18H19O2S.C16H23OS.C14H19OS2/c2*19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-12-9-13(2)11-15(10-12)16(17)14(3)18-7-5-4-6-8-18;1-2-16-13-7-5-12(6-8-13)14(15)11-17-9-3-4-10-17/h8-11,16H,1-7,12-14H2;1-3,6-11H,4-5,12-14H2;9-11,14H,4-8H2,1-3H3;5-8H,2-4,9-11H2,1H3/q4*+1.
What are the key properties of 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 1135.74 g/mol, XLogP of 15.14, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(3,5-dimethylphenyl)-2-(thian-1-ium-1-yl)propan-1-one;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 158142523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).