(3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal

C10H14OS — CID 138527189

IUPAC(3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal
SMILESC=C/C=C(/CC=O)CSC(=C)C
InChIInChI=1S/C10H14OS/c1-4-5-10(6-7-11)8-12-9(2)3/h4-5,7H,1-2,6,8H2,3H3/b10-5-
InChIKeyVWLTZHQGEVGHFZ-YHYXMXQVSA-N
MW182.29 g/mol
LogP2.95
Rot. Bonds6

About (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal

(3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal (PubChem CID 138527189) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal.

Molecular Properties

Compound Name(3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal
PubChem CID138527189
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name(3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal
SMILESC=C/C=C(/CC=O)CSC(=C)C
InChIInChI=1S/C10H14OS/c1-4-5-10(6-7-11)8-12-9(2)3/h4-5,7H,1-2,6,8H2,3H3/b10-5-
InChIKeyVWLTZHQGEVGHFZ-YHYXMXQVSA-N
XLogP2.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.95
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-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal?
The IUPAC name of (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal (CID 138527189) is (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal.
What is the SMILES notation for (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal?
The canonical SMILES for (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal is C=C/C=C(/CC=O)CSC(=C)C.
What is the InChIKey of (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal?
The InChIKey is VWLTZHQGEVGHFZ-YHYXMXQVSA-N. The full InChI is InChI=1S/C10H14OS/c1-4-5-10(6-7-11)8-12-9(2)3/h4-5,7H,1-2,6,8H2,3H3/b10-5-.
What are the key properties of (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal?
(3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal has a molecular weight of 182.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(prop-1-en-2-ylsulfanylmethyl)hexa-3,5-dienal is sourced from PubChem (CID 138527189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).