ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium

C25H33O2S3+ — CID 172575708

IUPACethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium
SMILESC/C=C\C1=C(C)Sc2ccccc2[S+]1CCOCCOSc1ccc(C)cc1.CC
InChIInChI=1S/C23H27O2S3.C2H6/c1-4-7-22-19(3)26-21-8-5-6-9-23(21)28(22)17-16-24-14-15-25-27-20-12-10-18(2)11-13-20;1-2/h4-13H,14-17H2,1-3H3;1-2H3/q+1;/b7-4-;
InChIKeyHKXUJUKEWFPQAD-ZULQGGHCSA-N
MW461.74 g/mol
LogP7.65
Rot. Bonds9

About ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium

ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium (PubChem CID 172575708) has the molecular formula C25H33O2S3+ and a molecular weight of 461.74 g/mol. Its IUPAC name is ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium.

Molecular Properties

Compound Nameethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium
PubChem CID172575708
Molecular FormulaC25H33O2S3+
Molecular Weight461.74 g/mol
Exact Mass461.16
IUPAC Nameethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium
SMILESC/C=C\C1=C(C)Sc2ccccc2[S+]1CCOCCOSc1ccc(C)cc1.CC
InChIInChI=1S/C23H27O2S3.C2H6/c1-4-7-22-19(3)26-21-8-5-6-9-23(21)28(22)17-16-24-14-15-25-27-20-12-10-18(2)11-13-20;1-2/h4-13H,14-17H2,1-3H3;1-2H3/q+1;/b7-4-;
InChIKeyHKXUJUKEWFPQAD-ZULQGGHCSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylphenyl)sulfanyl-1,4-dioxane
CID 102103303
2-[2-[2-(4-Methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-(Phenylsulfanyl)ethyl 4-methylbenzene-1-sulfonate
CID 13863142
2-(Benzenesulfonylmethoxy)ethyl 4-methylbenzenesulfonate
CID 122223306
1,4,10,13-Tetraoxa-7-thiatridecane di-p-toluenesulfonate
CID 129830342
6-methyl-5-(4-methylphenyl)sulfinyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
CID 134932018
1-[(S)-[(2S)-2-ethoxy-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]butyl]sulfinyl]-4-methylbenzene
CID 135061048
2-[(4-Methylphenyl)sulfonylmethoxy]ethyl 4-methylbenzenesulfonate
CID 138969657
1,4,7,10,13,16-Hexaoxacyclooctadecane;bis(1-methyl-4-methylsulfonylbenzene)
CID 188160
2,5-Bis[(4-methylphenyl)sulfonylmethyl]-1,4-dioxane
CID 346771
3-(Benzenesulfonyl)propyl 4-methylbenzenesulfonate
CID 12422969
1-Methyl-4-[2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethylsulfonyl]benzene
CID 12887273

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium?
The IUPAC name of ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium (CID 172575708) is ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium.
What is the SMILES notation for ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium?
The canonical SMILES for ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium is C/C=C\C1=C(C)Sc2ccccc2[S+]1CCOCCOSc1ccc(C)cc1.CC.
What is the InChIKey of ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium?
The InChIKey is HKXUJUKEWFPQAD-ZULQGGHCSA-N. The full InChI is InChI=1S/C23H27O2S3.C2H6/c1-4-7-22-19(3)26-21-8-5-6-9-23(21)28(22)17-16-24-14-15-25-27-20-12-10-18(2)11-13-20;1-2/h4-13H,14-17H2,1-3H3;1-2H3/q+1;/b7-4-;.
What are the key properties of ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium?
ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium has a molecular weight of 461.74 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethyl]-3-[(Z)-prop-1-enyl]-1,4-benzodithiin-4-ium is sourced from PubChem (CID 172575708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).