6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene

C30H36S — CID 102414180

IUPAC6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene
SMILESCCCCCCCCC1c2cc(C)ccc2SC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H36S/c1-3-4-5-6-7-14-19-26-27-22-23(2)20-21-28(27)31-30(25-17-12-9-13-18-25)29(26)24-15-10-8-11-16-24/h8-13,15-18,20-22,26,29-30H,3-7,14,19H2,1-2H3
InChIKeyGLFMTFGLSREUNS-UHFFFAOYSA-N
MW428.69 g/mol
LogP9.46
Rot. Bonds9

About 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene

6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene (PubChem CID 102414180) has the molecular formula C30H36S and a molecular weight of 428.69 g/mol. Its IUPAC name is 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene
PubChem CID102414180
Molecular FormulaC30H36S
Molecular Weight428.69 g/mol
Exact Mass428.25
IUPAC Name6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene
SMILESCCCCCCCCC1c2cc(C)ccc2SC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H36S/c1-3-4-5-6-7-14-19-26-27-22-23(2)20-21-28(27)31-30(25-17-12-9-13-18-25)29(26)24-15-10-8-11-16-24/h8-13,15-18,20-22,26,29-30H,3-7,14,19H2,1-2H3
InChIKeyGLFMTFGLSREUNS-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene?
The IUPAC name of 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene (CID 102414180) is 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene is CCCCCCCCC1c2cc(C)ccc2SC(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene?
The InChIKey is GLFMTFGLSREUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36S/c1-3-4-5-6-7-14-19-26-27-22-23(2)20-21-28(27)31-30(25-17-12-9-13-18-25)29(26)24-15-10-8-11-16-24/h8-13,15-18,20-22,26,29-30H,3-7,14,19H2,1-2H3.
What are the key properties of 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene?
6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene has a molecular weight of 428.69 g/mol, XLogP of 9.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-octyl-2,3-diphenyl-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 102414180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).