8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine

C21H25NS — CID 146321672

IUPAC8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine
SMILESC/C(C=CSC1=CC2N=CC=CC2=CC=C1)=C/C=C(/C)C(C)C
InChIInChI=1S/C21H25NS/c1-16(2)18(4)11-10-17(3)12-14-23-20-9-5-7-19-8-6-13-22-21(19)15-20/h5-16,21H,1-4H3/b14-12?,17-10-,18-11-
InChIKeyNSFDJRPYBLXBRP-LMGGAPCTSA-N
MW323.51 g/mol
LogP6.17
Rot. Bonds5

About 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine

8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine (PubChem CID 146321672) has the molecular formula C21H25NS and a molecular weight of 323.51 g/mol. Its IUPAC name is 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine.

Molecular Properties

Compound Name8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine
PubChem CID146321672
Molecular FormulaC21H25NS
Molecular Weight323.51 g/mol
Exact Mass323.17
IUPAC Name8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine
SMILESC/C(C=CSC1=CC2N=CC=CC2=CC=C1)=C/C=C(/C)C(C)C
InChIInChI=1S/C21H25NS/c1-16(2)18(4)11-10-17(3)12-14-23-20-9-5-7-19-8-6-13-22-21(19)15-20/h5-16,21H,1-4H3/b14-12?,17-10-,18-11-
InChIKeyNSFDJRPYBLXBRP-LMGGAPCTSA-N
XLogP6.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine?
The IUPAC name of 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine (CID 146321672) is 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine.
What is the SMILES notation for 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine?
The canonical SMILES for 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine is C/C(C=CSC1=CC2N=CC=CC2=CC=C1)=C/C=C(/C)C(C)C.
What is the InChIKey of 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine?
The InChIKey is NSFDJRPYBLXBRP-LMGGAPCTSA-N. The full InChI is InChI=1S/C21H25NS/c1-16(2)18(4)11-10-17(3)12-14-23-20-9-5-7-19-8-6-13-22-21(19)15-20/h5-16,21H,1-4H3/b14-12?,17-10-,18-11-.
What are the key properties of 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine?
8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine has a molecular weight of 323.51 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine is sourced from PubChem (CID 146321672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).