acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane

C16H22O2S2 — CID 143385673

IUPACacetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane
SMILESC#C.C/C=C\C(=C/C)c1ccc(C(C)=O)s1.CS(C)=O
InChIInChI=1S/C12H14OS.C2H6OS.C2H2/c1-4-6-10(5-2)12-8-7-11(14-12)9(3)13;1-4(2)3;1-2/h4-8H,1-3H3;1-2H3;1-2H/b6-4-,10-5+;;
InChIKeyKAJLAPRZOBIICZ-WOCXXKSBSA-N
MW310.48 g/mol
LogP4.17
Rot. Bonds3

About acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane

acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane (PubChem CID 143385673) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane.

Molecular Properties

Compound Nameacetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane
PubChem CID143385673
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Nameacetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane
SMILESC#C.C/C=C\C(=C/C)c1ccc(C(C)=O)s1.CS(C)=O
InChIInChI=1S/C12H14OS.C2H6OS.C2H2/c1-4-6-10(5-2)12-8-7-11(14-12)9(3)13;1-4(2)3;1-2/h4-8H,1-3H3;1-2H3;1-2H/b6-4-,10-5+;;
InChIKeyKAJLAPRZOBIICZ-WOCXXKSBSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane?
The IUPAC name of acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane (CID 143385673) is acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane.
What is the SMILES notation for acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane?
The canonical SMILES for acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane is C#C.C/C=C\C(=C/C)c1ccc(C(C)=O)s1.CS(C)=O.
What is the InChIKey of acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane?
The InChIKey is KAJLAPRZOBIICZ-WOCXXKSBSA-N. The full InChI is InChI=1S/C12H14OS.C2H6OS.C2H2/c1-4-6-10(5-2)12-8-7-11(14-12)9(3)13;1-4(2)3;1-2/h4-8H,1-3H3;1-2H3;1-2H/b6-4-,10-5+;;.
What are the key properties of acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane?
acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane has a molecular weight of 310.48 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]thiophen-2-yl]ethanone;methylsulfinylmethane is sourced from PubChem (CID 143385673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).