dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium

C13H19O2S+ — CID 139727410

IUPACdimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium
SMILESCCCOC(=O)c1ccc(C[S+](C)C)cc1
InChIInChI=1S/C13H19O2S/c1-4-9-15-13(14)12-7-5-11(6-8-12)10-16(2)3/h5-8H,4,9-10H2,1-3H3/q+1
InChIKeyRICIDRDNZZFTIZ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.63
Rot. Bonds5

About dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium

dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium (PubChem CID 139727410) has the molecular formula C13H19O2S+ and a molecular weight of 239.36 g/mol. Its IUPAC name is dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium
PubChem CID139727410
Molecular FormulaC13H19O2S+
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Namedimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium
SMILESCCCOC(=O)c1ccc(C[S+](C)C)cc1
InChIInChI=1S/C13H19O2S/c1-4-9-15-13(14)12-7-5-11(6-8-12)10-16(2)3/h5-8H,4,9-10H2,1-3H3/q+1
InChIKeyRICIDRDNZZFTIZ-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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

dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139727409
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
potassium 4-propoxycarbonylphenolate
CID 23662516
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
propyl 4-butoxybenzoate
CID 43389566
butyl 4-(hydroxymethyl)benzoate
CID 54464600
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
propyl 4-ethylsulfonylbenzoate
CID 142374823

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium?
The IUPAC name of dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium (CID 139727410) is dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium.
What is the SMILES notation for dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium?
The canonical SMILES for dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium is CCCOC(=O)c1ccc(C[S+](C)C)cc1.
What is the InChIKey of dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium?
The InChIKey is RICIDRDNZZFTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O2S/c1-4-9-15-13(14)12-7-5-11(6-8-12)10-16(2)3/h5-8H,4,9-10H2,1-3H3/q+1.
What are the key properties of dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium?
dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium has a molecular weight of 239.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium is sourced from PubChem (CID 139727410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).