(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate

C14H20O3S2 — CID 118619462

IUPAC(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CCSCC2)cc1
InChIInChI=1S/C14H20O3S2/c1-12-3-5-13(6-4-12)19(15,16)17-11-14(2)7-9-18-10-8-14/h3-6H,7-11H2,1-2H3
InChIKeyNWJXIFYAGGQWKK-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.23
Rot. Bonds4

About (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate

(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 118619462) has the molecular formula C14H20O3S2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID118619462
Molecular FormulaC14H20O3S2
Molecular Weight300.44 g/mol
Exact Mass300.09
IUPAC Name(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CCSCC2)cc1
InChIInChI=1S/C14H20O3S2/c1-12-3-5-13(6-4-12)19(15,16)17-11-14(2)7-9-18-10-8-14/h3-6H,7-11H2,1-2H3
InChIKeyNWJXIFYAGGQWKK-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
CID 165353107
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071

Frequently Asked Questions

What is the IUPAC name of (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate (CID 118619462) is (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)CCSCC2)cc1.
What is the InChIKey of (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is NWJXIFYAGGQWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S2/c1-12-3-5-13(6-4-12)19(15,16)17-11-14(2)7-9-18-10-8-14/h3-6H,7-11H2,1-2H3.
What are the key properties of (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate?
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 300.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthian-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118619462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).