4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one

C18H18O2S2 — CID 148896954

IUPAC4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one
SMILESO=C(CCC(O)c1ccc2c(c1)SCCS2)c1ccccc1
InChIInChI=1S/C18H18O2S2/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12,16,20H,7-8,10-11H2
InChIKeyPGAVPGITURBURN-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.58
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one

4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one (PubChem CID 148896954) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one
PubChem CID148896954
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one
SMILESO=C(CCC(O)c1ccc2c(c1)SCCS2)c1ccccc1
InChIInChI=1S/C18H18O2S2/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12,16,20H,7-8,10-11H2
InChIKeyPGAVPGITURBURN-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-4-(4-methylphenyl)-1-phenylbutan-1-one
CID 132535803
1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323532
2-hydroxy-1,5-diphenylpentane-1,5-dione
CID 14316875
4-amino-1,4-diphenylbutan-1-one
CID 116570833
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
4-chloro-1-phenylpentan-1-one
CID 14472970
1,4,6-triphenylhex-5-yn-1-one
CID 166443450
dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one
CID 167646237
4-oxo-4-phenylbutanoyl chloride
CID 10932389
4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one
CID 123400170
(3S)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propan-1-one
CID 102595151
1,15-diphenylpentadecane-1,15-dione
CID 159981687

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one (CID 148896954) is 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one is O=C(CCC(O)c1ccc2c(c1)SCCS2)c1ccccc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one?
The InChIKey is PGAVPGITURBURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12,16,20H,7-8,10-11H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one?
4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one has a molecular weight of 330.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one is sourced from PubChem (CID 148896954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).