2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate

C14H28O2S — CID 129131659

IUPAC2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate
SMILESCC(C)C(OC(=O)C(C)(C)C(C)(C)S)C(C)C
InChIInChI=1S/C14H28O2S/c1-9(2)11(10(3)4)16-12(15)13(5,6)14(7,8)17/h9-11,17H,1-8H3
InChIKeyNWYIQWJDALVDIJ-UHFFFAOYSA-N
MW260.44 g/mol
LogP3.94
Rot. Bonds5

About 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate

2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate (PubChem CID 129131659) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate
PubChem CID129131659
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate
SMILESCC(C)C(OC(=O)C(C)(C)C(C)(C)S)C(C)C
InChIInChI=1S/C14H28O2S/c1-9(2)11(10(3)4)16-12(15)13(5,6)14(7,8)17/h9-11,17H,1-8H3
InChIKeyNWYIQWJDALVDIJ-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate 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

2,4-dimethylpentan-3-yl 2-hydroxy-2-methylpropanoate
CID 166505180
2,4-dimethylpentan-3-yl 2-(dimethylamino)-2-methylpropanoate
CID 129131570
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
2,4-dimethylpentan-3-yl methyl carbonate
CID 59320466
5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate
CID 102149121
propan-2-yl 2-amino-2-sulfanylpropanoate
CID 123998994
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
CID 123270925
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
[(2R)-3,3-dimethylbutan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 163136848
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate
CID 88926790

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate?
The IUPAC name of 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate (CID 129131659) is 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate is CC(C)C(OC(=O)C(C)(C)C(C)(C)S)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate?
The InChIKey is NWYIQWJDALVDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-9(2)11(10(3)4)16-12(15)13(5,6)14(7,8)17/h9-11,17H,1-8H3.
What are the key properties of 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate?
2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate has a molecular weight of 260.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl 2,2,3-trimethyl-3-sulfanylbutanoate is sourced from PubChem (CID 129131659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).