methyl 2-methylsulfanyl-4-propylbenzenesulfonate

C11H16O3S2 — CID 175409882

IUPACmethyl 2-methylsulfanyl-4-propylbenzenesulfonate
SMILESCCCc1ccc(S(=O)(=O)OC)c(SC)c1
InChIInChI=1S/C11H16O3S2/c1-4-5-9-6-7-11(10(8-9)15-3)16(12,13)14-2/h6-8H,4-5H2,1-3H3
InChIKeyRCFKZGMIFMNPQN-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-methylsulfanyl-4-propylbenzenesulfonate

methyl 2-methylsulfanyl-4-propylbenzenesulfonate (PubChem CID 175409882) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-4-propylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-4-propylbenzenesulfonate
PubChem CID175409882
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Namemethyl 2-methylsulfanyl-4-propylbenzenesulfonate
SMILESCCCc1ccc(S(=O)(=O)OC)c(SC)c1
InChIInChI=1S/C11H16O3S2/c1-4-5-9-6-7-11(10(8-9)15-3)16(12,13)14-2/h6-8H,4-5H2,1-3H3
InChIKeyRCFKZGMIFMNPQN-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.70
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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Related Compounds

2-methoxy-1-methylsulfanyl-4-propylbenzene
CID 91881478
O-[2-(3-methylsulfanyl-4-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117407913
2-methylsulfonyl-5-propylphenol
CID 174640128
methyl 4-(3-methylsulfanylpropyl)benzenesulfonate
CID 141429729
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
trimethyl 4-sulfanylbenzene-1,2,3-trisulfonate
CID 141424605
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
methyl 2-chloro-4-fluorobenzenesulfonate
CID 89056291
2-tert-butyl-1-fluoro-4-propylbenzene
CID 139403848
2-propylanthracene-9,10-dione
CID 22643716
(4-butylphenyl)-methylidenesulfanium;methyl sulfate
CID 6453775

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-4-propylbenzenesulfonate?
The IUPAC name of methyl 2-methylsulfanyl-4-propylbenzenesulfonate (CID 175409882) is methyl 2-methylsulfanyl-4-propylbenzenesulfonate.
What is the SMILES notation for methyl 2-methylsulfanyl-4-propylbenzenesulfonate?
The canonical SMILES for methyl 2-methylsulfanyl-4-propylbenzenesulfonate is CCCc1ccc(S(=O)(=O)OC)c(SC)c1.
What is the InChIKey of methyl 2-methylsulfanyl-4-propylbenzenesulfonate?
The InChIKey is RCFKZGMIFMNPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-4-5-9-6-7-11(10(8-9)15-3)16(12,13)14-2/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 2-methylsulfanyl-4-propylbenzenesulfonate?
methyl 2-methylsulfanyl-4-propylbenzenesulfonate has a molecular weight of 260.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-4-propylbenzenesulfonate is sourced from PubChem (CID 175409882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).