(3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene

C16H22S — CID 89284886

IUPAC(3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(C)C)SC(=C)/C=C\C(C)=C/C
InChIInChI=1S/C16H22S/c1-7-14(5)10-11-15(6)17-16(8-2)12-9-13(3)4/h7-12H,2,6H2,1,3-5H3/b11-10-,14-7-,16-12+
InChIKeyHQEQIBFKOOMSMK-DCBWIBPHSA-N
MW246.42 g/mol
LogP5.79
Rot. Bonds6

About (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene

(3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene (PubChem CID 89284886) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
PubChem CID89284886
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name(3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(C)C)SC(=C)/C=C\C(C)=C/C
InChIInChI=1S/C16H22S/c1-7-14(5)10-11-15(6)17-16(8-2)12-9-13(3)4/h7-12H,2,6H2,1,3-5H3/b11-10-,14-7-,16-12+
InChIKeyHQEQIBFKOOMSMK-DCBWIBPHSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.79
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,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene (CID 89284886) is (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene is C=C/C(=C\C=C(C)C)SC(=C)/C=C\C(C)=C/C.
What is the InChIKey of (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene?
The InChIKey is HQEQIBFKOOMSMK-DCBWIBPHSA-N. The full InChI is InChI=1S/C16H22S/c1-7-14(5)10-11-15(6)17-16(8-2)12-9-13(3)4/h7-12H,2,6H2,1,3-5H3/b11-10-,14-7-,16-12+.
What are the key properties of (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene?
(3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene has a molecular weight of 246.42 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene is sourced from PubChem (CID 89284886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).