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

C18H18OS2Se — CID 122370953

IUPAC1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
SMILESCSC(SC)=C([Se]c1ccccc1)C(=O)c1ccccc1C
InChIInChI=1S/C18H18OS2Se/c1-13-9-7-8-12-15(13)16(19)17(18(20-2)21-3)22-14-10-5-4-6-11-14/h4-12H,1-3H3
InChIKeyNMROUFLSVIGWLW-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.10
Rot. Bonds6

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

1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one (PubChem CID 122370953) has the molecular formula C18H18OS2Se and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
PubChem CID122370953
Molecular FormulaC18H18OS2Se
Molecular Weight393.44 g/mol
Exact Mass394.00
IUPAC Name1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
SMILESCSC(SC)=C([Se]c1ccccc1)C(=O)c1ccccc1C
InChIInChI=1S/C18H18OS2Se/c1-13-9-7-8-12-15(13)16(19)17(18(20-2)21-3)22-14-10-5-4-6-11-14/h4-12H,1-3H3
InChIKeyNMROUFLSVIGWLW-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-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
CID 122370955
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
tris(2-methylbenzoyl)sulfanium
CID 142714960
3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione
CID 14920001
1-(2-methylphenyl)butane-1,2-dione
CID 69199618
S-methylsulfanyl 2-methylbenzenecarbothioate
CID 87154728
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
N-methylidene-2-(2-methylphenyl)-2-oxoacetamide
CID 135366239
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
ethane;1-(2-methylphenyl)ethanone
CID 91374073

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one?
The IUPAC name of 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one (CID 122370953) is 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one.
What is the SMILES notation for 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one?
The canonical SMILES for 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one is CSC(SC)=C([Se]c1ccccc1)C(=O)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one?
The InChIKey is NMROUFLSVIGWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2Se/c1-13-9-7-8-12-15(13)16(19)17(18(20-2)21-3)22-14-10-5-4-6-11-14/h4-12H,1-3H3.
What are the key properties of 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one?
1-(2-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-(2-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one is sourced from PubChem (CID 122370953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).