1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene

C14H20S — CID 89284117

IUPAC1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene
SMILESCC/C(=C\C=C(C)C)SC1=CC=CCC1
InChIInChI=1S/C14H20S/c1-4-13(11-10-12(2)3)15-14-8-6-5-7-9-14/h5-6,8,10-11H,4,7,9H2,1-3H3/b13-11+
InChIKeyITANWAFHYKLAMC-ACCUITESSA-N
MW220.38 g/mol
LogP5.21
Rot. Bonds4

About 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene

1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene (PubChem CID 89284117) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene
PubChem CID89284117
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene
SMILESCC/C(=C\C=C(C)C)SC1=CC=CCC1
InChIInChI=1S/C14H20S/c1-4-13(11-10-12(2)3)15-14-8-6-5-7-9-14/h5-6,8,10-11H,4,7,9H2,1-3H3/b13-11+
InChIKeyITANWAFHYKLAMC-ACCUITESSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.38
LogP ≤ 55.21
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 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene (CID 89284117) is 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene is CC/C(=C\C=C(C)C)SC1=CC=CCC1.
What is the InChIKey of 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene?
The InChIKey is ITANWAFHYKLAMC-ACCUITESSA-N. The full InChI is InChI=1S/C14H20S/c1-4-13(11-10-12(2)3)15-14-8-6-5-7-9-14/h5-6,8,10-11H,4,7,9H2,1-3H3/b13-11+.
What are the key properties of 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene?
1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene has a molecular weight of 220.38 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-6-methylhepta-3,5-dien-3-yl]sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 89284117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).