butyl 8-nonylsulfanyloctanoate

C21H42O2S — CID 15775256

IUPACbutyl 8-nonylsulfanyloctanoate
SMILESCCCCCCCCCSCCCCCCCC(=O)OCCCC
InChIInChI=1S/C21H42O2S/c1-3-5-7-8-9-12-15-19-24-20-16-13-10-11-14-17-21(22)23-18-6-4-2/h3-20H2,1-2H3
InChIKeyMJFORAJDPGJGLL-UHFFFAOYSA-N
MW358.63 g/mol
LogP7.15
Rot. Bonds19

About butyl 8-nonylsulfanyloctanoate

butyl 8-nonylsulfanyloctanoate (PubChem CID 15775256) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is butyl 8-nonylsulfanyloctanoate.

Molecular Properties

Compound Namebutyl 8-nonylsulfanyloctanoate
PubChem CID15775256
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Namebutyl 8-nonylsulfanyloctanoate
SMILESCCCCCCCCCSCCCCCCCC(=O)OCCCC
InChIInChI=1S/C21H42O2S/c1-3-5-7-8-9-12-15-19-24-20-16-13-10-11-14-17-21(22)23-18-6-4-2/h3-20H2,1-2H3
InChIKeyMJFORAJDPGJGLL-UHFFFAOYSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 8-nonylsulfanyloctanoate?
The IUPAC name of butyl 8-nonylsulfanyloctanoate (CID 15775256) is butyl 8-nonylsulfanyloctanoate.
What is the SMILES notation for butyl 8-nonylsulfanyloctanoate?
The canonical SMILES for butyl 8-nonylsulfanyloctanoate is CCCCCCCCCSCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl 8-nonylsulfanyloctanoate?
The InChIKey is MJFORAJDPGJGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2S/c1-3-5-7-8-9-12-15-19-24-20-16-13-10-11-14-17-21(22)23-18-6-4-2/h3-20H2,1-2H3.
What are the key properties of butyl 8-nonylsulfanyloctanoate?
butyl 8-nonylsulfanyloctanoate has a molecular weight of 358.63 g/mol, XLogP of 7.15, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-nonylsulfanyloctanoate is sourced from PubChem (CID 15775256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).