(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium

C18H17OS+ — CID 58905985

IUPAC(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium
SMILESC[S+](C)CC(=O)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C18H17OS/c1-20(2)12-18(19)16-8-7-15-9-13-5-3-4-6-14(13)10-17(15)11-16/h3-11H,12H2,1-2H3/q+1
InChIKeyDQJQRCCMFDBTDP-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.05
Rot. Bonds3

About (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium

(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium (PubChem CID 58905985) has the molecular formula C18H17OS+ and a molecular weight of 281.40 g/mol. Its IUPAC name is (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium.

Molecular Properties

Compound Name(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium
PubChem CID58905985
Molecular FormulaC18H17OS+
Molecular Weight281.40 g/mol
Exact Mass281.10
IUPAC Name(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium
SMILESC[S+](C)CC(=O)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C18H17OS/c1-20(2)12-18(19)16-8-7-15-9-13-5-3-4-6-14(13)10-17(15)11-16/h3-11H,12H2,1-2H3/q+1
InChIKeyDQJQRCCMFDBTDP-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium?
The IUPAC name of (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium (CID 58905985) is (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium.
What is the SMILES notation for (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium?
The canonical SMILES for (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium is C[S+](C)CC(=O)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium?
The InChIKey is DQJQRCCMFDBTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17OS/c1-20(2)12-18(19)16-8-7-15-9-13-5-3-4-6-14(13)10-17(15)11-16/h3-11H,12H2,1-2H3/q+1.
What are the key properties of (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium?
(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium has a molecular weight of 281.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium is sourced from PubChem (CID 58905985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).