4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol

C12H16OS2 — CID 13465706

IUPAC4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol
SMILESCSC(=CC(C)(O)c1ccccc1)SC
InChIInChI=1S/C12H16OS2/c1-12(13,9-11(14-2)15-3)10-7-5-4-6-8-10/h4-9,13H,1-3H3
InChIKeyXZADFFNOCPBOAU-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.46
Rot. Bonds4

About 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol

4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol (PubChem CID 13465706) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol
PubChem CID13465706
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol
SMILESCSC(=CC(C)(O)c1ccccc1)SC
InChIInChI=1S/C12H16OS2/c1-12(13,9-11(14-2)15-3)10-7-5-4-6-8-10/h4-9,13H,1-3H3
InChIKeyXZADFFNOCPBOAU-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-5-chloro-2-phenylpent-3-en-2-ol
CID 13026738
(E)-5,5,5-trifluoro-2-phenylpent-3-en-2-ol
CID 169226625
tert-butylbenzene;chloromethane;ethane
CID 91149652
(E)-4-methyl-5-methylsulfanyl-2-phenylpent-4-en-2-ol
CID 5363668
(E)-5-methylsulfanyl-2-phenylpent-4-en-2-ol
CID 5363740
magnesium;hydride;2-phenylpropan-2-ol
CID 175301380
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
4-hydroxy-2-methyl-3-oxo-4-phenylpentanal
CID 175067613
dichloro(phenyl)methanol
CID 25493
1-[2-(1-hydroxy-1-phenylethyl)phenyl]-1-phenylethanol
CID 139663259
2-phenylpropan-2-ylbenzene
CID 13065
CID 171375456
CID 171375456

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol?
The IUPAC name of 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol (CID 13465706) is 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol.
What is the SMILES notation for 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol?
The canonical SMILES for 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol is CSC(=CC(C)(O)c1ccccc1)SC.
What is the InChIKey of 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol?
The InChIKey is XZADFFNOCPBOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-12(13,9-11(14-2)15-3)10-7-5-4-6-8-10/h4-9,13H,1-3H3.
What are the key properties of 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol?
4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol has a molecular weight of 240.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol is sourced from PubChem (CID 13465706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).