ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol

C18H26O5S — CID 177064999

IUPACethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol
SMILESC=C/C=C(\C=C)C(O)C1C(O)c2ccccc2S1(=O)=O.CC.CO
InChIInChI=1S/C15H16O4S.C2H6.CH4O/c1-3-7-10(4-2)13(16)15-14(17)11-8-5-6-9-12(11)20(15,18)19;2*1-2/h3-9,13-17H,1-2H2;1-2H3;2H,1H3/b10-7+;;
InChIKeyYNHQEZRROCVMFY-WRQJSNHTSA-N
MW354.47 g/mol
LogP2.17
Rot. Bonds4

About ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol

ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol (PubChem CID 177064999) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol.

Molecular Properties

Compound Nameethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol
PubChem CID177064999
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Nameethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol
SMILESC=C/C=C(\C=C)C(O)C1C(O)c2ccccc2S1(=O)=O.CC.CO
InChIInChI=1S/C15H16O4S.C2H6.CH4O/c1-3-7-10(4-2)13(16)15-14(17)11-8-5-6-9-12(11)20(15,18)19;2*1-2/h3-9,13-17H,1-2H2;1-2H3;2H,1H3/b10-7+;;
InChIKeyYNHQEZRROCVMFY-WRQJSNHTSA-N
XLogP2.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol?
The IUPAC name of ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol (CID 177064999) is ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol.
What is the SMILES notation for ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol?
The canonical SMILES for ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol is C=C/C=C(\C=C)C(O)C1C(O)c2ccccc2S1(=O)=O.CC.CO.
What is the InChIKey of ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol?
The InChIKey is YNHQEZRROCVMFY-WRQJSNHTSA-N. The full InChI is InChI=1S/C15H16O4S.C2H6.CH4O/c1-3-7-10(4-2)13(16)15-14(17)11-8-5-6-9-12(11)20(15,18)19;2*1-2/h3-9,13-17H,1-2H2;1-2H3;2H,1H3/b10-7+;;.
What are the key properties of ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol?
ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol has a molecular weight of 354.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol is sourced from PubChem (CID 177064999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).