2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene

C25H24S — CID 3049736

IUPAC2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene
SMILESc1ccc(C2CC(c3ccccc3)C3CCc4ccccc4C3S2)cc1
InChIInChI=1S/C25H24S/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25/h1-14,22-25H,15-17H2
InChIKeyNGMRZFICYASRNN-UHFFFAOYSA-N
MW356.53 g/mol
LogP6.95
Rot. Bonds2

About 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene

2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene (PubChem CID 3049736) has the molecular formula C25H24S and a molecular weight of 356.53 g/mol. Its IUPAC name is 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene.

Molecular Properties

Compound Name2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene
PubChem CID3049736
Molecular FormulaC25H24S
Molecular Weight356.53 g/mol
Exact Mass356.16
IUPAC Name2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene
SMILESc1ccc(C2CC(c3ccccc3)C3CCc4ccccc4C3S2)cc1
InChIInChI=1S/C25H24S/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25/h1-14,22-25H,15-17H2
InChIKeyNGMRZFICYASRNN-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1H,3H-Naphtho(1,8-cd)thiopyran
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4H-Naphtho(1,2-b)thiopyran, 5,6-dihydro-2,4-diphenyl-
CID 3049735
Naphtho(1,2-b)thiopyrylium, 5,6-dihydro-2,4-diphenyl-, iodide
CID 3049740
Dibenzo(c,h)thioxanthylium, 5,6,8,9-tetrahydro-, perchlorate
CID 3049741
1-[2-(Naphthalen-1-ylmethylsulfanyl)ethyl]adamantane
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1-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]naphthalene
CID 44457553
16-[Bromo(difluoro)methyl]-16-fluoro-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 15668053
16-(2,3,4,5,6-Pentafluorophenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 101681618

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene?
The IUPAC name of 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene (CID 3049736) is 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene.
What is the SMILES notation for 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene?
The canonical SMILES for 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene is c1ccc(C2CC(c3ccccc3)C3CCc4ccccc4C3S2)cc1.
What is the InChIKey of 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene?
The InChIKey is NGMRZFICYASRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24S/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25/h1-14,22-25H,15-17H2.
What are the key properties of 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene?
2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene has a molecular weight of 356.53 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene is sourced from PubChem (CID 3049736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).