methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate

C10H18O2S — CID 71260905

IUPACmethyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate
SMILESCOC(=O)[C@@H](C)CCC1CCCS1
InChIInChI=1S/C10H18O2S/c1-8(10(11)12-2)5-6-9-4-3-7-13-9/h8-9H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyXENWQTKPGKALTD-IENPIDJESA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds4

About methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate

methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate (PubChem CID 71260905) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate
PubChem CID71260905
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Namemethyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate
SMILESCOC(=O)[C@@H](C)CCC1CCCS1
InChIInChI=1S/C10H18O2S/c1-8(10(11)12-2)5-6-9-4-3-7-13-9/h8-9H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyXENWQTKPGKALTD-IENPIDJESA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate 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 (2S)-2-methyl-4-(thiolan-2-yl)butanoate?
The IUPAC name of methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate (CID 71260905) is methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate?
The canonical SMILES for methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate is COC(=O)[C@@H](C)CCC1CCCS1.
What is the InChIKey of methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate?
The InChIKey is XENWQTKPGKALTD-IENPIDJESA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(10(11)12-2)5-6-9-4-3-7-13-9/h8-9H,3-7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate?
methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate has a molecular weight of 202.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-4-(thiolan-2-yl)butanoate is sourced from PubChem (CID 71260905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).