(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal

C9H12O2S — CID 135199697

IUPAC(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal
SMILESC=C/C=C(SOC)\C(C=O)=C/C
InChIInChI=1S/C9H12O2S/c1-4-6-9(12-11-3)8(5-2)7-10/h4-7H,1H2,2-3H3/b8-5-,9-6+
InChIKeyBGCYKGQTGCSVRL-LDFAFZTOSA-N
MW184.26 g/mol
LogP2.50
Rot. Bonds5

About (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal

(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal (PubChem CID 135199697) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal.

Molecular Properties

Compound Name(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal
PubChem CID135199697
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal
SMILESC=C/C=C(SOC)\C(C=O)=C/C
InChIInChI=1S/C9H12O2S/c1-4-6-9(12-11-3)8(5-2)7-10/h4-7H,1H2,2-3H3/b8-5-,9-6+
InChIKeyBGCYKGQTGCSVRL-LDFAFZTOSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
CID 143085143
CID 89152245
CID 89152245
(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal
CID 143612783
ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal
CID 143778379
ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
(2E)-2-ethylidene-3-methylidenepent-4-enal
CID 123838343
methyl (E)-2-formylbut-2-enoate
CID 13359377
S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine
CID 143851361
ethene;(E)-2-(1-hydroxyethenyl)but-2-enal
CID 178007347
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 142138800
2-ethylidene-3-methylpent-3-enal
CID 23381845

Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal?
The IUPAC name of (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal (CID 135199697) is (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal.
What is the SMILES notation for (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal?
The canonical SMILES for (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal is C=C/C=C(SOC)\C(C=O)=C/C.
What is the InChIKey of (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal?
The InChIKey is BGCYKGQTGCSVRL-LDFAFZTOSA-N. The full InChI is InChI=1S/C9H12O2S/c1-4-6-9(12-11-3)8(5-2)7-10/h4-7H,1H2,2-3H3/b8-5-,9-6+.
What are the key properties of (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal?
(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal has a molecular weight of 184.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal is sourced from PubChem (CID 135199697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).