3-methylsulfanylhexyl propanoate

C10H20O2S — CID 91748563

IUPAC3-methylsulfanylhexyl propanoate
SMILESCCCC(CCOC(=O)CC)SC
InChIInChI=1S/C10H20O2S/c1-4-6-9(13-3)7-8-12-10(11)5-2/h9H,4-8H2,1-3H3
InChIKeyLRZFIJCVXUBBRY-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.86
Rot. Bonds7

About 3-methylsulfanylhexyl propanoate

3-methylsulfanylhexyl propanoate (PubChem CID 91748563) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 3-methylsulfanylhexyl propanoate.

Molecular Properties

Compound Name3-methylsulfanylhexyl propanoate
PubChem CID91748563
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name3-methylsulfanylhexyl propanoate
SMILESCCCC(CCOC(=O)CC)SC
InChIInChI=1S/C10H20O2S/c1-4-6-9(13-3)7-8-12-10(11)5-2/h9H,4-8H2,1-3H3
InChIKeyLRZFIJCVXUBBRY-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methylsulfanylhexyl propanoate 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 3-methylsulfanylhexyl propanoate?
The IUPAC name of 3-methylsulfanylhexyl propanoate (CID 91748563) is 3-methylsulfanylhexyl propanoate.
What is the SMILES notation for 3-methylsulfanylhexyl propanoate?
The canonical SMILES for 3-methylsulfanylhexyl propanoate is CCCC(CCOC(=O)CC)SC.
What is the InChIKey of 3-methylsulfanylhexyl propanoate?
The InChIKey is LRZFIJCVXUBBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-4-6-9(13-3)7-8-12-10(11)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 3-methylsulfanylhexyl propanoate?
3-methylsulfanylhexyl propanoate has a molecular weight of 204.33 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylhexyl propanoate is sourced from PubChem (CID 91748563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).