2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene

C15H18S — CID 166865845

IUPAC2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene
SMILESC=C/C=C\C1=CC(CC)C2=CC=CCC2S1
InChIInChI=1S/C15H18S/c1-3-5-8-13-11-12(4-2)14-9-6-7-10-15(14)16-13/h3,5-9,11-12,15H,1,4,10H2,2H3/b8-5-
InChIKeyJRFSCUBCNIYZRD-YVMONPNESA-N
MW230.38 g/mol
LogP4.64
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene

2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene (PubChem CID 166865845) has the molecular formula C15H18S and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene
PubChem CID166865845
Molecular FormulaC15H18S
Molecular Weight230.38 g/mol
Exact Mass230.11
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene
SMILESC=C/C=C\C1=CC(CC)C2=CC=CCC2S1
InChIInChI=1S/C15H18S/c1-3-5-8-13-11-12(4-2)14-9-6-7-10-15(14)16-13/h3,5-9,11-12,15H,1,4,10H2,2H3/b8-5-
InChIKeyJRFSCUBCNIYZRD-YVMONPNESA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 54.64
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 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene (CID 166865845) is 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene is C=C/C=C\C1=CC(CC)C2=CC=CCC2S1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene?
The InChIKey is JRFSCUBCNIYZRD-YVMONPNESA-N. The full InChI is InChI=1S/C15H18S/c1-3-5-8-13-11-12(4-2)14-9-6-7-10-15(14)16-13/h3,5-9,11-12,15H,1,4,10H2,2H3/b8-5-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene?
2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene has a molecular weight of 230.38 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene is sourced from PubChem (CID 166865845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).