ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone

C12H14OS2 — CID 102006743

IUPACethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
SMILESC=C[C@H](SC(=O)SCC)c1ccccc1
InChIInChI=1S/C12H14OS2/c1-3-11(15-12(13)14-4-2)10-8-6-5-7-9-10/h3,5-9,11H,1,4H2,2H3/t11-/m0/s1
InChIKeyPLCZMNVZBWGQLY-NSHDSACASA-N
MW238.38 g/mol
LogP4.52
Rot. Bonds4

About ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone

ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone (PubChem CID 102006743) has the molecular formula C12H14OS2 and a molecular weight of 238.38 g/mol. Its IUPAC name is ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone.

Molecular Properties

Compound Nameethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
PubChem CID102006743
Molecular FormulaC12H14OS2
Molecular Weight238.38 g/mol
Exact Mass238.05
IUPAC Nameethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
SMILESC=C[C@H](SC(=O)SCC)c1ccccc1
InChIInChI=1S/C12H14OS2/c1-3-11(15-12(13)14-4-2)10-8-6-5-7-9-10/h3,5-9,11H,1,4H2,2H3/t11-/m0/s1
InChIKeyPLCZMNVZBWGQLY-NSHDSACASA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(1R)-1-phenylprop-2-enyl]sulfanylprop-2-enyl]benzene
CID 141305061
1-(1-phenylprop-2-enyldisulfanyl)prop-2-enylbenzene
CID 87154627
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one
CID 162807530
ethyl (2S,3R)-2-methoxy-3-phenylpent-4-enoate
CID 14120230
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
CID 12812078
(3S)-3-phenylpent-4-enoic acid
CID 92981953
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 71663287
(2R,3S)-N,N-diethyl-2-methyl-3-phenylpent-4-enamide
CID 134922582
2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid
CID 4104670
ethenyl 2-phenylbutanoate
CID 10932238

Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone?
The IUPAC name of ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone (CID 102006743) is ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone.
What is the SMILES notation for ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone?
The canonical SMILES for ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone is C=C[C@H](SC(=O)SCC)c1ccccc1.
What is the InChIKey of ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone?
The InChIKey is PLCZMNVZBWGQLY-NSHDSACASA-N. The full InChI is InChI=1S/C12H14OS2/c1-3-11(15-12(13)14-4-2)10-8-6-5-7-9-10/h3,5-9,11H,1,4H2,2H3/t11-/m0/s1.
What are the key properties of ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone?
ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone has a molecular weight of 238.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone is sourced from PubChem (CID 102006743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).