dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium

C28H49O2S+ — CID 139727751

IUPACdimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)C[S+](C)C)cc1
InChIInChI=1S/C28H49O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27-22-20-26(21-23-27)28(29)25-31(2)3/h20-23H,4-19,24-25H2,1-3H3/q+1
InChIKeyRCBXUBOMJFXFHE-UHFFFAOYSA-N
MW449.77 g/mol
LogP8.39
Rot. Bonds21

About dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium

dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium (PubChem CID 139727751) has the molecular formula C28H49O2S+ and a molecular weight of 449.77 g/mol. Its IUPAC name is dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium
PubChem CID139727751
Molecular FormulaC28H49O2S+
Molecular Weight449.77 g/mol
Exact Mass449.34
IUPAC Namedimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)C[S+](C)C)cc1
InChIInChI=1S/C28H49O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27-22-20-26(21-23-27)28(29)25-31(2)3/h20-23H,4-19,24-25H2,1-3H3/q+1
InChIKeyRCBXUBOMJFXFHE-UHFFFAOYSA-N
XLogP8.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
ethane;4-octoxybenzoic acid
CID 144740890
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium?
The IUPAC name of dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium (CID 139727751) is dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium.
What is the SMILES notation for dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium?
The canonical SMILES for dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)C[S+](C)C)cc1.
What is the InChIKey of dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium?
The InChIKey is RCBXUBOMJFXFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27-22-20-26(21-23-27)28(29)25-31(2)3/h20-23H,4-19,24-25H2,1-3H3/q+1.
What are the key properties of dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium?
dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium has a molecular weight of 449.77 g/mol, XLogP of 8.39, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium is sourced from PubChem (CID 139727751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).