methyl 4-methyl-2-(sulfanylmethyl)pentanoate

C8H16O2S — CID 117242270

IUPACmethyl 4-methyl-2-(sulfanylmethyl)pentanoate
SMILESCOC(=O)C(CS)CC(C)C
InChIInChI=1S/C8H16O2S/c1-6(2)4-7(5-11)8(9)10-3/h6-7,11H,4-5H2,1-3H3
InChIKeyTWOHBJRMVARZTD-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.75
Rot. Bonds4

About methyl 4-methyl-2-(sulfanylmethyl)pentanoate

methyl 4-methyl-2-(sulfanylmethyl)pentanoate (PubChem CID 117242270) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is methyl 4-methyl-2-(sulfanylmethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(sulfanylmethyl)pentanoate
PubChem CID117242270
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namemethyl 4-methyl-2-(sulfanylmethyl)pentanoate
SMILESCOC(=O)C(CS)CC(C)C
InChIInChI=1S/C8H16O2S/c1-6(2)4-7(5-11)8(9)10-3/h6-7,11H,4-5H2,1-3H3
InChIKeyTWOHBJRMVARZTD-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-(sulfanylmethyl)pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(sulfanylmethyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(sulfanylmethyl)pentanoate (CID 117242270) is methyl 4-methyl-2-(sulfanylmethyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(sulfanylmethyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(sulfanylmethyl)pentanoate is COC(=O)C(CS)CC(C)C.
What is the InChIKey of methyl 4-methyl-2-(sulfanylmethyl)pentanoate?
The InChIKey is TWOHBJRMVARZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-6(2)4-7(5-11)8(9)10-3/h6-7,11H,4-5H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(sulfanylmethyl)pentanoate?
methyl 4-methyl-2-(sulfanylmethyl)pentanoate has a molecular weight of 176.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(sulfanylmethyl)pentanoate is sourced from PubChem (CID 117242270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).