1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol

C22H20OS — CID 570020

IUPAC1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol
SMILESC=CC(Sc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20OS/c1-2-21(24-20-16-10-5-11-17-20)22(23,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2-17,21,23H,1H2
InChIKeyYNHXHRRUMXCXDG-UHFFFAOYSA-N
MW332.47 g/mol
LogP5.27
Rot. Bonds6

About 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol

1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol (PubChem CID 570020) has the molecular formula C22H20OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol
PubChem CID570020
Molecular FormulaC22H20OS
Molecular Weight332.47 g/mol
Exact Mass332.12
IUPAC Name1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol
SMILESC=CC(Sc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20OS/c1-2-21(24-20-16-10-5-11-17-20)22(23,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2-17,21,23H,1H2
InChIKeyYNHXHRRUMXCXDG-UHFFFAOYSA-N
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol
CID 571021
2-[(1S,2R)-1-hydroxy-2-methyl-1-phenylbut-3-enyl]phenol
CID 11514371
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol
CID 40521418
(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
(3,5-dimethylidene-4-phenylhepta-1,6-dien-4-yl)benzene
CID 155685834
1,1-diphenylprop-2-enyl(ethenyl)silane
CID 173024270
2-hydroxy-3-methyl-2-phenylpent-4-enoic acid
CID 13026557
N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine
CID 15414578
(2R,3R)-2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 134955660
2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 11370873

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol?
The IUPAC name of 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol (CID 570020) is 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol.
What is the SMILES notation for 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol?
The canonical SMILES for 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol is C=CC(Sc1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol?
The InChIKey is YNHXHRRUMXCXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20OS/c1-2-21(24-20-16-10-5-11-17-20)22(23,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h2-17,21,23H,1H2.
What are the key properties of 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol?
1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol has a molecular weight of 332.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol is sourced from PubChem (CID 570020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).