3-methylsulfanylpropyl 4-methylbenzenesulfonate

C11H16O3S2 — CID 15310998

IUPAC3-methylsulfanylpropyl 4-methylbenzenesulfonate
SMILESCSCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O3S2/c1-10-4-6-11(7-5-10)16(12,13)14-8-3-9-15-2/h4-7H,3,8-9H2,1-2H3
InChIKeyNPRIBQNSIOYOEG-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.45
Rot. Bonds6

About 3-methylsulfanylpropyl 4-methylbenzenesulfonate

3-methylsulfanylpropyl 4-methylbenzenesulfonate (PubChem CID 15310998) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 4-methylbenzenesulfonate
PubChem CID15310998
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Name3-methylsulfanylpropyl 4-methylbenzenesulfonate
SMILESCSCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O3S2/c1-10-4-6-11(7-5-10)16(12,13)14-8-3-9-15-2/h4-7H,3,8-9H2,1-2H3
InChIKeyNPRIBQNSIOYOEG-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-methylsulfanylpropyl 4-methylbenzenesulfonate (CID 15310998) is 3-methylsulfanylpropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-methylsulfanylpropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-methylsulfanylpropyl 4-methylbenzenesulfonate is CSCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methylsulfanylpropyl 4-methylbenzenesulfonate?
The InChIKey is NPRIBQNSIOYOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-10-4-6-11(7-5-10)16(12,13)14-8-3-9-15-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-methylsulfanylpropyl 4-methylbenzenesulfonate?
3-methylsulfanylpropyl 4-methylbenzenesulfonate has a molecular weight of 260.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15310998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).