(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium

C16H23O4S+ — CID 11015984

IUPAC(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
SMILESCOC(=O)CC[S+](CCC(=O)OC)c1cc(C)ccc1C
InChIInChI=1S/C16H23O4S/c1-12-5-6-13(2)14(11-12)21(9-7-15(17)19-3)10-8-16(18)20-4/h5-6,11H,7-10H2,1-4H3/q+1
InChIKeyNWAIAUDTNDPEFQ-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.41
Rot. Bonds7

About (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium

(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium (PubChem CID 11015984) has the molecular formula C16H23O4S+ and a molecular weight of 311.42 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
PubChem CID11015984
Molecular FormulaC16H23O4S+
Molecular Weight311.42 g/mol
Exact Mass311.13
IUPAC Name(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
SMILESCOC(=O)CC[S+](CCC(=O)OC)c1cc(C)ccc1C
InChIInChI=1S/C16H23O4S/c1-12-5-6-13(2)14(11-12)21(9-7-15(17)19-3)10-8-16(18)20-4/h5-6,11H,7-10H2,1-4H3/q+1
InChIKeyNWAIAUDTNDPEFQ-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,5-dimethylanilino)propanoate
CID 12999019
(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
CID 11092773
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
methyl 3-[1-(2,4-dimethylphenyl)ethylamino]propanoate
CID 43139725
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
2-fluoro-1,4-dimethylbenzene;methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 142876062
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218544

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium?
The IUPAC name of (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium (CID 11015984) is (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium.
What is the SMILES notation for (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium?
The canonical SMILES for (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium is COC(=O)CC[S+](CCC(=O)OC)c1cc(C)ccc1C.
What is the InChIKey of (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium?
The InChIKey is NWAIAUDTNDPEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O4S/c1-12-5-6-13(2)14(11-12)21(9-7-15(17)19-3)10-8-16(18)20-4/h5-6,11H,7-10H2,1-4H3/q+1.
What are the key properties of (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium?
(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium has a molecular weight of 311.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium is sourced from PubChem (CID 11015984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).