[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate

C17H26O4S2 — CID 12067465

IUPAC[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS2(CC(=O)C(C)(C)C)CCCC2)cc1
InChIInChI=1S/C17H26O4S2/c1-14-7-9-15(10-8-14)23(19,20)21-22(11-5-6-12-22)13-16(18)17(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyPGZXXSVAHRDPDC-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.83
Rot. Bonds5

About [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate

[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate (PubChem CID 12067465) has the molecular formula C17H26O4S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate
PubChem CID12067465
Molecular FormulaC17H26O4S2
Molecular Weight358.53 g/mol
Exact Mass358.13
IUPAC Name[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS2(CC(=O)C(C)(C)C)CCCC2)cc1
InChIInChI=1S/C17H26O4S2/c1-14-7-9-15(10-8-14)23(19,20)21-22(11-5-6-12-22)13-16(18)17(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyPGZXXSVAHRDPDC-UHFFFAOYSA-N
XLogP3.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 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

tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
CID 87460648
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
CID 173064331

Frequently Asked Questions

What is the IUPAC name of [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate (CID 12067465) is [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OS2(CC(=O)C(C)(C)C)CCCC2)cc1.
What is the InChIKey of [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate?
The InChIKey is PGZXXSVAHRDPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S2/c1-14-7-9-15(10-8-14)23(19,20)21-22(11-5-6-12-22)13-16(18)17(2,3)4/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate?
[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate has a molecular weight of 358.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12067465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).