3-methylsulfanylhexyl butanoate

C11H22O2S — CID 537755

IUPAC3-methylsulfanylhexyl butanoate
SMILESCCCC(=O)OCCC(CCC)SC
InChIInChI=1S/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3
InChIKeyCPZRKTMCYSRJPH-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.25
Rot. Bonds8

About 3-methylsulfanylhexyl butanoate

3-methylsulfanylhexyl butanoate (PubChem CID 537755) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 3-methylsulfanylhexyl butanoate.

Molecular Properties

Compound Name3-methylsulfanylhexyl butanoate
PubChem CID537755
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name3-methylsulfanylhexyl butanoate
SMILESCCCC(=O)OCCC(CCC)SC
InChIInChI=1S/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3
InChIKeyCPZRKTMCYSRJPH-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylhexyl butanoate?
The IUPAC name of 3-methylsulfanylhexyl butanoate (CID 537755) is 3-methylsulfanylhexyl butanoate.
What is the SMILES notation for 3-methylsulfanylhexyl butanoate?
The canonical SMILES for 3-methylsulfanylhexyl butanoate is CCCC(=O)OCCC(CCC)SC.
What is the InChIKey of 3-methylsulfanylhexyl butanoate?
The InChIKey is CPZRKTMCYSRJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3.
What are the key properties of 3-methylsulfanylhexyl butanoate?
3-methylsulfanylhexyl butanoate has a molecular weight of 218.36 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylhexyl butanoate is sourced from PubChem (CID 537755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).