propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate

C21H24OS2 — CID 5369781

IUPACpropan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24OS2/c1-17(2)24-20(23)15-9-10-16-21(22,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-14,17,22H,15-16H2,1-2H3/b10-9+
InChIKeyRKWSHHLQJLDPND-MDZDMXLPSA-N
MW356.56 g/mol
LogP5.73
Rot. Bonds7

About propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate

propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate (PubChem CID 5369781) has the molecular formula C21H24OS2 and a molecular weight of 356.56 g/mol. Its IUPAC name is propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate.

Molecular Properties

Compound Namepropan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate
PubChem CID5369781
Molecular FormulaC21H24OS2
Molecular Weight356.56 g/mol
Exact Mass356.13
IUPAC Namepropan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24OS2/c1-17(2)24-20(23)15-9-10-16-21(22,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-14,17,22H,15-16H2,1-2H3/b10-9+
InChIKeyRKWSHHLQJLDPND-MDZDMXLPSA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylamino)-1,1-diphenylpent-3-en-1-ol;hydrochloride
CID 171145453
(3E,5Z,7Z)-1,1-diphenylnona-3,5,7-trien-1-ol
CID 145321290
2-amino-1,1-diphenylethanol;2-methylpropane
CID 143904354
(3R)-3-(methylamino)-1,1-diphenylbutan-1-ol
CID 129362138
(E)-2,2-diphenylhept-4-en-1-ol
CID 177416066
2-[(2-hydroxy-2,2-diphenylethyl)amino]-1,1-diphenylethanol
CID 142761878
3-methoxy-1,1-diphenylbutan-1-ol
CID 13380056
3-phenylhex-5-ene-2,3-diol;phosphorous acid
CID 67770210
CID 136819313
CID 136819313
1-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 15527575
(E)-4-methyl-5-methylsulfanyl-2-phenylpent-4-en-2-ol
CID 5363668
(E)-5-methylsulfanyl-2-phenylpent-4-en-2-ol
CID 5363740

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate?
The IUPAC name of propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate (CID 5369781) is propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate.
What is the SMILES notation for propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate?
The canonical SMILES for propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate is CC(C)SC(=S)C/C=C/CC(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate?
The InChIKey is RKWSHHLQJLDPND-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H24OS2/c1-17(2)24-20(23)15-9-10-16-21(22,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-14,17,22H,15-16H2,1-2H3/b10-9+.
What are the key properties of propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate?
propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate has a molecular weight of 356.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-6-hydroxy-6,6-diphenylhex-3-enedithioate is sourced from PubChem (CID 5369781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).