6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione

C16H18O3S2 — CID 11404489

IUPAC6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione
SMILESCSC(SC)=C1C(=O)CC(C)(Cc2ccccc2)OC1=O
InChIInChI=1S/C16H18O3S2/c1-16(9-11-7-5-4-6-8-11)10-12(17)13(14(18)19-16)15(20-2)21-3/h4-8H,9-10H2,1-3H3
InChIKeyPEBDOUZERWSPML-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.44
Rot. Bonds4

About 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione

6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione (PubChem CID 11404489) has the molecular formula C16H18O3S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione
PubChem CID11404489
Molecular FormulaC16H18O3S2
Molecular Weight322.45 g/mol
Exact Mass322.07
IUPAC Name6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione
SMILESCSC(SC)=C1C(=O)CC(C)(Cc2ccccc2)OC1=O
InChIInChI=1S/C16H18O3S2/c1-16(9-11-7-5-4-6-8-11)10-12(17)13(14(18)19-16)15(20-2)21-3/h4-8H,9-10H2,1-3H3
InChIKeyPEBDOUZERWSPML-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 134955555
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CID 117000037
5-benzyl-4-hydroxy-5-methyl-1H-pyrrol-2-one
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6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
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(2S,3R)-2,3-dibenzyl-3-carbonoperoxoyl-5-oxooxolane-2-carboxylic acid
CID 91048660
2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid
CID 82019255
6-benzyl-4,4,6-trimethyl-1,3-oxazinane-2-thione
CID 4967811
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
2-benzyl-2,6,6-trimethylmorpholine
CID 65126692
2-benzyl-2-(methylamino)cyclopropan-1-one
CID 137398980
[4-[[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]methyl]phenyl]-phenylmethanone
CID 122370322

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione?
The IUPAC name of 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione (CID 11404489) is 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione is CSC(SC)=C1C(=O)CC(C)(Cc2ccccc2)OC1=O.
What is the InChIKey of 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione?
The InChIKey is PEBDOUZERWSPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S2/c1-16(9-11-7-5-4-6-8-11)10-12(17)13(14(18)19-16)15(20-2)21-3/h4-8H,9-10H2,1-3H3.
What are the key properties of 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione?
6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione has a molecular weight of 322.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[bis(methylsulfanyl)methylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 11404489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).