(3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal

C9H12OS — CID 139453927

IUPAC(3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal
SMILESC=C/C=C(/CC=O)CSC=C
InChIInChI=1S/C9H12OS/c1-3-5-9(6-7-10)8-11-4-2/h3-5,7H,1-2,6,8H2/b9-5-
InChIKeyMMXBFADMZLLUSE-UITAMQMPSA-N
MW168.26 g/mol
LogP2.56
Rot. Bonds6

About (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal

(3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal (PubChem CID 139453927) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal.

Molecular Properties

Compound Name(3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal
PubChem CID139453927
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name(3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal
SMILESC=C/C=C(/CC=O)CSC=C
InChIInChI=1S/C9H12OS/c1-3-5-9(6-7-10)8-11-4-2/h3-5,7H,1-2,6,8H2/b9-5-
InChIKeyMMXBFADMZLLUSE-UITAMQMPSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal?
The IUPAC name of (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal (CID 139453927) is (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal.
What is the SMILES notation for (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal?
The canonical SMILES for (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal is C=C/C=C(/CC=O)CSC=C.
What is the InChIKey of (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal?
The InChIKey is MMXBFADMZLLUSE-UITAMQMPSA-N. The full InChI is InChI=1S/C9H12OS/c1-3-5-9(6-7-10)8-11-4-2/h3-5,7H,1-2,6,8H2/b9-5-.
What are the key properties of (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal?
(3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal has a molecular weight of 168.26 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(ethenylsulfanylmethyl)hexa-3,5-dienal is sourced from PubChem (CID 139453927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).