2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene

C23H26OS — CID 13402781

IUPAC2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene
SMILESCCCCOC1CC(c2ccccc2)C2=C(S1)c1ccccc1CC2
InChIInChI=1S/C23H26OS/c1-2-3-15-24-22-16-21(17-9-5-4-6-10-17)20-14-13-18-11-7-8-12-19(18)23(20)25-22/h4-12,21-22H,2-3,13-16H2,1H3
InChIKeyYBYJHIKPRWLQNF-UHFFFAOYSA-N
MW350.53 g/mol
LogP6.41
Rot. Bonds5

About 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene

2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene (PubChem CID 13402781) has the molecular formula C23H26OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene.

Molecular Properties

Compound Name2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene
PubChem CID13402781
Molecular FormulaC23H26OS
Molecular Weight350.53 g/mol
Exact Mass350.17
IUPAC Name2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene
SMILESCCCCOC1CC(c2ccccc2)C2=C(S1)c1ccccc1CC2
InChIInChI=1S/C23H26OS/c1-2-3-15-24-22-16-21(17-9-5-4-6-10-17)20-14-13-18-11-7-8-12-19(18)23(20)25-22/h4-12,21-22H,2-3,13-16H2,1H3
InChIKeyYBYJHIKPRWLQNF-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene?
The IUPAC name of 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene (CID 13402781) is 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene.
What is the SMILES notation for 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene?
The canonical SMILES for 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene is CCCCOC1CC(c2ccccc2)C2=C(S1)c1ccccc1CC2.
What is the InChIKey of 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene?
The InChIKey is YBYJHIKPRWLQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26OS/c1-2-3-15-24-22-16-21(17-9-5-4-6-10-17)20-14-13-18-11-7-8-12-19(18)23(20)25-22/h4-12,21-22H,2-3,13-16H2,1H3.
What are the key properties of 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene?
2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene has a molecular weight of 350.53 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene is sourced from PubChem (CID 13402781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).