propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate

C12H18O3S2 — CID 22910469

IUPACpropan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate
SMILESCCc1cccc(SC)c1S(=O)(=O)OC(C)C
InChIInChI=1S/C12H18O3S2/c1-5-10-7-6-8-11(16-4)12(10)17(13,14)15-9(2)3/h6-9H,5H2,1-4H3
InChIKeyLVVZPQAUUDHREB-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.08
Rot. Bonds5

About propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate

propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate (PubChem CID 22910469) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate
PubChem CID22910469
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Namepropan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate
SMILESCCc1cccc(SC)c1S(=O)(=O)OC(C)C
InChIInChI=1S/C12H18O3S2/c1-5-10-7-6-8-11(16-4)12(10)17(13,14)15-9(2)3/h6-9H,5H2,1-4H3
InChIKeyLVVZPQAUUDHREB-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate?
The IUPAC name of propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate (CID 22910469) is propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate.
What is the SMILES notation for propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate?
The canonical SMILES for propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate is CCc1cccc(SC)c1S(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate?
The InChIKey is LVVZPQAUUDHREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-5-10-7-6-8-11(16-4)12(10)17(13,14)15-9(2)3/h6-9H,5H2,1-4H3.
What are the key properties of propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate?
propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate has a molecular weight of 274.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate is sourced from PubChem (CID 22910469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).