4-sulfanylbutyl heptanoate

C11H22O2S — CID 18962177

IUPAC4-sulfanylbutyl heptanoate
SMILESCCCCCCC(=O)OCCCCS
InChIInChI=1S/C11H22O2S/c1-2-3-4-5-8-11(12)13-9-6-7-10-14/h14H,2-10H2,1H3
InChIKeyGPZYFTZIEZGHGB-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.21
Rot. Bonds9

About 4-sulfanylbutyl heptanoate

4-sulfanylbutyl heptanoate (PubChem CID 18962177) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 4-sulfanylbutyl heptanoate.

Molecular Properties

Compound Name4-sulfanylbutyl heptanoate
PubChem CID18962177
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name4-sulfanylbutyl heptanoate
SMILESCCCCCCC(=O)OCCCCS
InChIInChI=1S/C11H22O2S/c1-2-3-4-5-8-11(12)13-9-6-7-10-14/h14H,2-10H2,1H3
InChIKeyGPZYFTZIEZGHGB-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbutyl heptanoate?
The IUPAC name of 4-sulfanylbutyl heptanoate (CID 18962177) is 4-sulfanylbutyl heptanoate.
What is the SMILES notation for 4-sulfanylbutyl heptanoate?
The canonical SMILES for 4-sulfanylbutyl heptanoate is CCCCCCC(=O)OCCCCS.
What is the InChIKey of 4-sulfanylbutyl heptanoate?
The InChIKey is GPZYFTZIEZGHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-2-3-4-5-8-11(12)13-9-6-7-10-14/h14H,2-10H2,1H3.
What are the key properties of 4-sulfanylbutyl heptanoate?
4-sulfanylbutyl heptanoate has a molecular weight of 218.36 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbutyl heptanoate is sourced from PubChem (CID 18962177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).