(Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one

C12H14OS2 — CID 12867403

IUPAC(Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one
SMILESCS/C=C(\CSC)C(=O)c1ccccc1
InChIInChI=1S/C12H14OS2/c1-14-8-11(9-15-2)12(13)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8+
InChIKeyRGCGPKSBRICXJX-DHZHZOJOSA-N
MW238.38 g/mol
LogP3.48
Rot. Bonds5

About (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one

(Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one (PubChem CID 12867403) has the molecular formula C12H14OS2 and a molecular weight of 238.38 g/mol. Its IUPAC name is (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one
PubChem CID12867403
Molecular FormulaC12H14OS2
Molecular Weight238.38 g/mol
Exact Mass238.05
IUPAC Name(Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one
SMILESCS/C=C(\CSC)C(=O)c1ccccc1
InChIInChI=1S/C12H14OS2/c1-14-8-11(9-15-2)12(13)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8+
InChIKeyRGCGPKSBRICXJX-DHZHZOJOSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-methylsulfanylbut-1-en-2-yl]benzene
CID 134933163
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
5-hydroxy-1-phenyl-2-(trimethylsilylmethylidene)pentan-1-one
CID 85317106
3-methylsulfanyl-2-phenylprop-2-enal
CID 72960764
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
[(Z)-1-methylsulfanylhept-1-en-2-yl]benzene
CID 11672996
3-bromo-1-phenylbutane-1,2-dione
CID 23455643
N-[[1-(4-methylphenyl)-2-methylsulfanylethylidene]amino]benzamide
CID 86037517

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one (CID 12867403) is (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one is CS/C=C(\CSC)C(=O)c1ccccc1.
What is the InChIKey of (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one?
The InChIKey is RGCGPKSBRICXJX-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14OS2/c1-14-8-11(9-15-2)12(13)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8+.
What are the key properties of (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one?
(Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one has a molecular weight of 238.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methylsulfanyl-2-(methylsulfanylmethyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 12867403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).