1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one

C18H18OS2Se — CID 122370955

IUPAC1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
SMILESCSC(SC)=C([Se]c1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18OS2Se/c1-13-9-11-14(12-10-13)16(19)17(18(20-2)21-3)22-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyLNLGSANYDWEVLR-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.10
Rot. Bonds6

About 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one

1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one (PubChem CID 122370955) has the molecular formula C18H18OS2Se and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
PubChem CID122370955
Molecular FormulaC18H18OS2Se
Molecular Weight393.44 g/mol
Exact Mass394.00
IUPAC Name1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
SMILESCSC(SC)=C([Se]c1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18OS2Se/c1-13-9-11-14(12-10-13)16(19)17(18(20-2)21-3)22-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyLNLGSANYDWEVLR-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
CID 122370953
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
benzoic acid;4-methylbenzoic acid
CID 71272637
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
1-(4-methylphenyl)-3-phenylselanylpropan-1-one
CID 23246415
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 135005313
2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 139074413
[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid
CID 66796627
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one?
The IUPAC name of 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one (CID 122370955) is 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one is CSC(SC)=C([Se]c1ccccc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one?
The InChIKey is LNLGSANYDWEVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2Se/c1-13-9-11-14(12-10-13)16(19)17(18(20-2)21-3)22-15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one?
1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one has a molecular weight of 393.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one is sourced from PubChem (CID 122370955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).