7-sulfanylheptyl heptanoate

C14H28O2S — CID 18962166

IUPAC7-sulfanylheptyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCCS
InChIInChI=1S/C14H28O2S/c1-2-3-4-8-11-14(15)16-12-9-6-5-7-10-13-17/h17H,2-13H2,1H3
InChIKeyIQCWSEDSNDUPIU-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.38
Rot. Bonds12

About 7-sulfanylheptyl heptanoate

7-sulfanylheptyl heptanoate (PubChem CID 18962166) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 7-sulfanylheptyl heptanoate.

Molecular Properties

Compound Name7-sulfanylheptyl heptanoate
PubChem CID18962166
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name7-sulfanylheptyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCCS
InChIInChI=1S/C14H28O2S/c1-2-3-4-8-11-14(15)16-12-9-6-5-7-10-13-17/h17H,2-13H2,1H3
InChIKeyIQCWSEDSNDUPIU-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.38
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 7-sulfanylheptyl heptanoate?
The IUPAC name of 7-sulfanylheptyl heptanoate (CID 18962166) is 7-sulfanylheptyl heptanoate.
What is the SMILES notation for 7-sulfanylheptyl heptanoate?
The canonical SMILES for 7-sulfanylheptyl heptanoate is CCCCCCC(=O)OCCCCCCCS.
What is the InChIKey of 7-sulfanylheptyl heptanoate?
The InChIKey is IQCWSEDSNDUPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-2-3-4-8-11-14(15)16-12-9-6-5-7-10-13-17/h17H,2-13H2,1H3.
What are the key properties of 7-sulfanylheptyl heptanoate?
7-sulfanylheptyl heptanoate has a molecular weight of 260.44 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanylheptyl heptanoate is sourced from PubChem (CID 18962166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).