3-sulfanylhexyl butanoate

C10H20O2S — CID 537754

IUPAC3-sulfanylhexyl butanoate
SMILESCCCC(=O)OCCC(S)CCC
InChIInChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
InChIKeyTZNJKOLXWHXDAF-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.82
Rot. Bonds7

About 3-sulfanylhexyl butanoate

3-sulfanylhexyl butanoate (PubChem CID 537754) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 3-sulfanylhexyl butanoate.

Molecular Properties

Compound Name3-sulfanylhexyl butanoate
PubChem CID537754
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name3-sulfanylhexyl butanoate
SMILESCCCC(=O)OCCC(S)CCC
InChIInChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
InChIKeyTZNJKOLXWHXDAF-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylhexyl butanoate?
The IUPAC name of 3-sulfanylhexyl butanoate (CID 537754) is 3-sulfanylhexyl butanoate.
What is the SMILES notation for 3-sulfanylhexyl butanoate?
The canonical SMILES for 3-sulfanylhexyl butanoate is CCCC(=O)OCCC(S)CCC.
What is the InChIKey of 3-sulfanylhexyl butanoate?
The InChIKey is TZNJKOLXWHXDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3.
What are the key properties of 3-sulfanylhexyl butanoate?
3-sulfanylhexyl butanoate has a molecular weight of 204.33 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylhexyl butanoate is sourced from PubChem (CID 537754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).