dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium

C13H19O2S+ — CID 139727794

IUPACdimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium
SMILESCC(C)Oc1ccc(C(=O)C[S+](C)C)cc1
InChIInChI=1S/C13H19O2S/c1-10(2)15-12-7-5-11(6-8-12)13(14)9-16(3)4/h5-8,10H,9H2,1-4H3/q+1
InChIKeyRJTBREWDQUXFCS-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.53
Rot. Bonds5

About dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium

dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium (PubChem CID 139727794) has the molecular formula C13H19O2S+ and a molecular weight of 239.36 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium
PubChem CID139727794
Molecular FormulaC13H19O2S+
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Namedimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium
SMILESCC(C)Oc1ccc(C(=O)C[S+](C)C)cc1
InChIInChI=1S/C13H19O2S/c1-10(2)15-12-7-5-11(6-8-12)13(14)9-16(3)4/h5-8,10H,9H2,1-4H3/q+1
InChIKeyRJTBREWDQUXFCS-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 81463114
4-hydroxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 98014339
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
4-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 82341479
tris[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl] phosphate
CID 139615221
3-ethoxy-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 105097425
(4-propan-2-yloxybenzoyl)chloranium
CID 143172095
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
CID 24727573
5-amino-4-methyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 116607520
4-ethoxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 105097430
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
5-methoxy-1-(4-propan-2-yloxyphenyl)pentane-1,3-dione
CID 43321414

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium?
The IUPAC name of dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium (CID 139727794) is dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium.
What is the SMILES notation for dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium?
The canonical SMILES for dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium is CC(C)Oc1ccc(C(=O)C[S+](C)C)cc1.
What is the InChIKey of dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium?
The InChIKey is RJTBREWDQUXFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O2S/c1-10(2)15-12-7-5-11(6-8-12)13(14)9-16(3)4/h5-8,10H,9H2,1-4H3/q+1.
What are the key properties of dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium?
dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium has a molecular weight of 239.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium is sourced from PubChem (CID 139727794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).