1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one

C36H36O4S4 — CID 139071919

IUPAC1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)C(=C(SC)SC)c2ccccc2)cc1.COc1ccc(C(=O)C(=C(SC)SC)c2ccccc2)cc1
InChIInChI=1S/2C18H18O2S2/c2*1-20-15-11-9-14(10-12-15)17(19)16(18(21-2)22-3)13-7-5-4-6-8-13/h2*4-12H,1-3H3
InChIKeyHDAZWTOAVRCRCE-UHFFFAOYSA-N
MW660.95 g/mol
LogP9.95
Rot. Bonds12

About 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one

1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one (PubChem CID 139071919) has the molecular formula C36H36O4S4 and a molecular weight of 660.95 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one
PubChem CID139071919
Molecular FormulaC36H36O4S4
Molecular Weight660.95 g/mol
Exact Mass660.15
IUPAC Name1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)C(=C(SC)SC)c2ccccc2)cc1.COc1ccc(C(=O)C(=C(SC)SC)c2ccccc2)cc1
InChIInChI=1S/2C18H18O2S2/c2*1-20-15-11-9-14(10-12-15)17(19)16(18(21-2)22-3)13-7-5-4-6-8-13/h2*4-12H,1-3H3
InChIKeyHDAZWTOAVRCRCE-UHFFFAOYSA-N
XLogP9.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Dimethoxybenzil
CID 71043
1,3-Bis(4-methoxyphenyl)-1,3-propanedione
CID 87596
4'-Methoxy-3-phenylpropiophenone
CID 245554
1-(4-Methoxyphenyl)-4-phenylbutan-1-one
CID 44589436
4-Benzyloxybenzophenone
CID 458193
Desoxyanisoin
CID 67120
2-Propen-1-one, 1,3-bis(4-methylphenyl)-2-methyl-, (E)-
CID 6447135
(4-(4-Benzoyl-phenoxy)-phenyl)-phenyl-methanone
CID 249659
1,4-Phenylene bis((4-phenoxyphenyl)-methanone)
CID 2058710
4,4'-Diphenoxybenzophenone
CID 84743
Methanone, bis(4-(2-(1-propen-1-yl)phenoxy)phenyl)-
CID 3458330
(2E)-3-[4-(Benzyloxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5903767

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one (CID 139071919) is 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one is COc1ccc(C(=O)C(=C(SC)SC)c2ccccc2)cc1.COc1ccc(C(=O)C(=C(SC)SC)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one?
The InChIKey is HDAZWTOAVRCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18O2S2/c2*1-20-15-11-9-14(10-12-15)17(19)16(18(21-2)22-3)13-7-5-4-6-8-13/h2*4-12H,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one?
1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one has a molecular weight of 660.95 g/mol, XLogP of 9.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 139071919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).