(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol

C21H22S2 — CID 11869864

IUPAC(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol
SMILESS[C@]12CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)S2
InChIInChI=1S/C21H22S2/c22-21-14-8-7-13-19(21)18(16-9-3-1-4-10-16)15-20(23-21)17-11-5-2-6-12-17/h1-6,9-12,15,18-19,22H,7-8,13-14H2/t18-,19+,21-/m0/s1
InChIKeyNHPGGMMMZYRZIW-ZVDOUQERSA-N
MW338.54 g/mol
LogP6.37
Rot. Bonds2

About (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol

(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol (PubChem CID 11869864) has the molecular formula C21H22S2 and a molecular weight of 338.54 g/mol. Its IUPAC name is (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol.

Molecular Properties

Compound Name(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol
PubChem CID11869864
Molecular FormulaC21H22S2
Molecular Weight338.54 g/mol
Exact Mass338.12
IUPAC Name(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol
SMILESS[C@]12CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)S2
InChIInChI=1S/C21H22S2/c22-21-14-8-7-13-19(21)18(16-9-3-1-4-10-16)15-20(23-21)17-11-5-2-6-12-17/h1-6,9-12,15,18-19,22H,7-8,13-14H2/t18-,19+,21-/m0/s1
InChIKeyNHPGGMMMZYRZIW-ZVDOUQERSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine
CID 17386058
2,4,6-triphenyl-4H-thiopyran
CID 629780
(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one
CID 7075427
(2R,4R)-2-methyl-2,4,6-triphenyl-3,4-dihydrothiopyran
CID 101223983
1,1'-biphenyl;cyclohexylbenzene
CID 141106050
(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one
CID 40995067
methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 12072267
[(2S,3R,4R)-2-(hydroxymethyl)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-yl]methanol
CID 10425675
(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine
CID 94903616
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
(6S,11S)-11-phenylspiro[5.5]undecan-5-one
CID 102210888
(1,2-diphenylcyclohexyl)silane
CID 175556330

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol?
The IUPAC name of (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol (CID 11869864) is (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol.
What is the SMILES notation for (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol?
The canonical SMILES for (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol is S[C@]12CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)S2.
What is the InChIKey of (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol?
The InChIKey is NHPGGMMMZYRZIW-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H22S2/c22-21-14-8-7-13-19(21)18(16-9-3-1-4-10-16)15-20(23-21)17-11-5-2-6-12-17/h1-6,9-12,15,18-19,22H,7-8,13-14H2/t18-,19+,21-/m0/s1.
What are the key properties of (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol?
(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol has a molecular weight of 338.54 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol is sourced from PubChem (CID 11869864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).