methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone

C11H12OS2 — CID 11096252

IUPACmethylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone
SMILESCSC(=O)SC/C=C/c1ccccc1
InChIInChI=1S/C11H12OS2/c1-13-11(12)14-9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKeyAYFMIASKNYPHTN-VMPITWQZSA-N
MW224.35 g/mol
LogP3.92
Rot. Bonds3

About methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone

methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone (PubChem CID 11096252) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone.

Molecular Properties

Compound Namemethylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone
PubChem CID11096252
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Namemethylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone
SMILESCSC(=O)SC/C=C/c1ccccc1
InChIInChI=1S/C11H12OS2/c1-13-11(12)14-9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKeyAYFMIASKNYPHTN-VMPITWQZSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742
S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate
CID 46854148
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
3-(disulfanyl)prop-1-enylbenzene
CID 173164677
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
N-(4-methylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 2118628
acetic acid;stilbene
CID 172803728
(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
CID 11747078
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid
CID 77054679
(E)-5-phenylpent-4-enoic acid
CID 5370650

Frequently Asked Questions

What is the IUPAC name of methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone?
The IUPAC name of methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone (CID 11096252) is methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone.
What is the SMILES notation for methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone?
The canonical SMILES for methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone is CSC(=O)SC/C=C/c1ccccc1.
What is the InChIKey of methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone?
The InChIKey is AYFMIASKNYPHTN-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12OS2/c1-13-11(12)14-9-5-8-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+.
What are the key properties of methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone?
methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone has a molecular weight of 224.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone is sourced from PubChem (CID 11096252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).