ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one

C13H18O2S — CID 145288108

IUPACethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one
SMILESC=C/C=C\C(=C/C=C)C(=O)/C=C/SO.CC
InChIInChI=1S/C11H12O2S.C2H6/c1-3-5-7-10(6-4-2)11(12)8-9-14-13;1-2/h3-9,13H,1-2H2;1-2H3/b7-5-,9-8+,10-6+;
InChIKeyUURHNOPNPUIBSL-WYJXCCOPSA-N
MW238.35 g/mol
LogP4.16
Rot. Bonds6

About ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one

ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one (PubChem CID 145288108) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one.

Molecular Properties

Compound Nameethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one
PubChem CID145288108
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nameethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one
SMILESC=C/C=C\C(=C/C=C)C(=O)/C=C/SO.CC
InChIInChI=1S/C11H12O2S.C2H6/c1-3-5-7-10(6-4-2)11(12)8-9-14-13;1-2/h3-9,13H,1-2H2;1-2H3/b7-5-,9-8+,10-6+;
InChIKeyUURHNOPNPUIBSL-WYJXCCOPSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one?
The IUPAC name of ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one (CID 145288108) is ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one.
What is the SMILES notation for ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one?
The canonical SMILES for ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one is C=C/C=C\C(=C/C=C)C(=O)/C=C/SO.CC.
What is the InChIKey of ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one?
The InChIKey is UURHNOPNPUIBSL-WYJXCCOPSA-N. The full InChI is InChI=1S/C11H12O2S.C2H6/c1-3-5-7-10(6-4-2)11(12)8-9-14-13;1-2/h3-9,13H,1-2H2;1-2H3/b7-5-,9-8+,10-6+;.
What are the key properties of ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one?
ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one has a molecular weight of 238.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one is sourced from PubChem (CID 145288108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).