methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate

C14H28O2S — CID 90212477

IUPACmethyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate
SMILESCCC(C)(S)CC(C)(C(=O)OC)C(C)(C)CC
InChIInChI=1S/C14H28O2S/c1-8-12(3,4)14(6,11(15)16-7)10-13(5,17)9-2/h17H,8-10H2,1-7H3
InChIKeyZZJLTNVEQPBSMF-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.09
Rot. Bonds6

About methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate

methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate (PubChem CID 90212477) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate
PubChem CID90212477
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Namemethyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate
SMILESCCC(C)(S)CC(C)(C(=O)OC)C(C)(C)CC
InChIInChI=1S/C14H28O2S/c1-8-12(3,4)14(6,11(15)16-7)10-13(5,17)9-2/h17H,8-10H2,1-7H3
InChIKeyZZJLTNVEQPBSMF-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate 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

methane;methyl 2-ethyl-2,3,3-trimethylpentanoate
CID 161314197
3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid
CID 118153099
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
methyl 2,4-diethyl-4-methyl-2-(2-methylbutan-2-yl)hexanoate
CID 121299130
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate
CID 89205198
methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate
CID 137412560
methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane
CID 91036824
dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
CID 171590206

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate?
The IUPAC name of methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate (CID 90212477) is methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate.
What is the SMILES notation for methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate?
The canonical SMILES for methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate is CCC(C)(S)CC(C)(C(=O)OC)C(C)(C)CC.
What is the InChIKey of methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate?
The InChIKey is ZZJLTNVEQPBSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-8-12(3,4)14(6,11(15)16-7)10-13(5,17)9-2/h17H,8-10H2,1-7H3.
What are the key properties of methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate?
methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate has a molecular weight of 260.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate is sourced from PubChem (CID 90212477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).