2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate

C11H24O4S2 — CID 158102219

IUPAC2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate
SMILESC[C@@H](CCS(=O)(=O)OCC(C)(C)C)COCS
InChIInChI=1S/C11H24O4S2/c1-10(7-14-9-16)5-6-17(12,13)15-8-11(2,3)4/h10,16H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyFPKDVZCQDLIUJM-JTQLQIEISA-N
MW284.44 g/mol
LogP2.31
Rot. Bonds8

About 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate

2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate (PubChem CID 158102219) has the molecular formula C11H24O4S2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate
PubChem CID158102219
Molecular FormulaC11H24O4S2
Molecular Weight284.44 g/mol
Exact Mass284.11
IUPAC Name2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate
SMILESC[C@@H](CCS(=O)(=O)OCC(C)(C)C)COCS
InChIInChI=1S/C11H24O4S2/c1-10(7-14-9-16)5-6-17(12,13)15-8-11(2,3)4/h10,16H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyFPKDVZCQDLIUJM-JTQLQIEISA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate 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

Isoamylsultone
CID 22597177
Butane-1,4-diyl bis(3-methylbutane-1-sulfonate)
CID 229685
4-(4-Fluorosulfonyl-2-methylbutoxy)-3-methylbutane-1-sulfonyl fluoride
CID 175156223
Sulfoisoamyl ether
CID 129803299
Butane-1,4-diyl bis(2-methylpropane-1-sulfonate)
CID 229684
Bis(2-methylpropyl) propane-1,3-disulfonate
CID 50938907
3-(2,2-Dimethyl-4-sulfanylbutoxy)sulfonylpropane-1-sulfonic acid
CID 50938910
Bis(2,2-dimethylpropyl) propane-1,3-disulfonate
CID 50940427
3-Methylbutoxysulfinylmethyl 3-methylbutane-1-sulfinate
CID 59871747
3-Methylbutyl propane-2-sulfonate
CID 59887411
2-Methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid
CID 87151587
3-Methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid
CID 87151588

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate?
The IUPAC name of 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate (CID 158102219) is 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate is C[C@@H](CCS(=O)(=O)OCC(C)(C)C)COCS.
What is the InChIKey of 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate?
The InChIKey is FPKDVZCQDLIUJM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H24O4S2/c1-10(7-14-9-16)5-6-17(12,13)15-8-11(2,3)4/h10,16H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate?
2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate has a molecular weight of 284.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (3S)-3-methyl-4-(sulfanylmethoxy)butane-1-sulfonate is sourced from PubChem (CID 158102219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).