propan-2-yl 5-sulfanylpentanoate

C8H16O2S — CID 54274530

IUPACpropan-2-yl 5-sulfanylpentanoate
SMILESCC(C)OC(=O)CCCCS
InChIInChI=1S/C8H16O2S/c1-7(2)10-8(9)5-3-4-6-11/h7,11H,3-6H2,1-2H3
InChIKeyRMMCFLLHZBFEJU-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.04
Rot. Bonds5

About propan-2-yl 5-sulfanylpentanoate

propan-2-yl 5-sulfanylpentanoate (PubChem CID 54274530) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is propan-2-yl 5-sulfanylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-sulfanylpentanoate
PubChem CID54274530
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namepropan-2-yl 5-sulfanylpentanoate
SMILESCC(C)OC(=O)CCCCS
InChIInChI=1S/C8H16O2S/c1-7(2)10-8(9)5-3-4-6-11/h7,11H,3-6H2,1-2H3
InChIKeyRMMCFLLHZBFEJU-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 5-sulfanylpentanoate 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 propan-2-yl 5-sulfanylpentanoate?
The IUPAC name of propan-2-yl 5-sulfanylpentanoate (CID 54274530) is propan-2-yl 5-sulfanylpentanoate.
What is the SMILES notation for propan-2-yl 5-sulfanylpentanoate?
The canonical SMILES for propan-2-yl 5-sulfanylpentanoate is CC(C)OC(=O)CCCCS.
What is the InChIKey of propan-2-yl 5-sulfanylpentanoate?
The InChIKey is RMMCFLLHZBFEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(2)10-8(9)5-3-4-6-11/h7,11H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 5-sulfanylpentanoate?
propan-2-yl 5-sulfanylpentanoate has a molecular weight of 176.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-sulfanylpentanoate is sourced from PubChem (CID 54274530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).