(3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene

C11H18S — CID 88578150

IUPAC(3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)SC(C)CC
InChIInChI=1S/C11H18S/c1-5-8-9-11(7-3)12-10(4)6-2/h5,7-10H,1,6H2,2-4H3/b9-8-,11-7+
InChIKeyOSIBLCCQWORJTL-NVKZJLNYSA-N
MW182.33 g/mol
LogP4.16
Rot. Bonds5

About (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene

(3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene (PubChem CID 88578150) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene
PubChem CID88578150
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name(3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)SC(C)CC
InChIInChI=1S/C11H18S/c1-5-8-9-11(7-3)12-10(4)6-2/h5,7-10H,1,6H2,2-4H3/b9-8-,11-7+
InChIKeyOSIBLCCQWORJTL-NVKZJLNYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene (CID 88578150) is (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene is C=C/C=C\C(=C/C)SC(C)CC.
What is the InChIKey of (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene?
The InChIKey is OSIBLCCQWORJTL-NVKZJLNYSA-N. The full InChI is InChI=1S/C11H18S/c1-5-8-9-11(7-3)12-10(4)6-2/h5,7-10H,1,6H2,2-4H3/b9-8-,11-7+.
What are the key properties of (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene?
(3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene has a molecular weight of 182.33 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 88578150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).