(4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium

C14H23OS+ — CID 147417198

IUPAC(4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium
SMILESCCOCC[SH+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22OS/c1-5-15-10-11-16-13-8-6-12(7-9-13)14(2,3)4/h6-9H,5,10-11H2,1-4H3/p+1
InChIKeyDRTNROAJXHCAFL-UHFFFAOYSA-O
MW239.40 g/mol
LogP3.19
Rot. Bonds5

About (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium

(4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium (PubChem CID 147417198) has the molecular formula C14H23OS+ and a molecular weight of 239.40 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium
PubChem CID147417198
Molecular FormulaC14H23OS+
Molecular Weight239.40 g/mol
Exact Mass239.15
IUPAC Name(4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium
SMILESCCOCC[SH+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22OS/c1-5-15-10-11-16-13-8-6-12(7-9-13)14(2,3)4/h6-9H,5,10-11H2,1-4H3/p+1
InChIKeyDRTNROAJXHCAFL-UHFFFAOYSA-O
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium?
The IUPAC name of (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium (CID 147417198) is (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium is CCOCC[SH+]c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium?
The InChIKey is DRTNROAJXHCAFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22OS/c1-5-15-10-11-16-13-8-6-12(7-9-13)14(2,3)4/h6-9H,5,10-11H2,1-4H3/p+1.
What are the key properties of (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium?
(4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium has a molecular weight of 239.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(2-ethoxyethyl)sulfanium is sourced from PubChem (CID 147417198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).