8-sulfanyloctyl octanoate

C16H32O2S — CID 18962131

IUPAC8-sulfanyloctyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCS
InChIInChI=1S/C16H32O2S/c1-2-3-4-7-10-13-16(17)18-14-11-8-5-6-9-12-15-19/h19H,2-15H2,1H3
InChIKeyPGNAPHLYXZVRSC-UHFFFAOYSA-N
MW288.50 g/mol
LogP5.16
Rot. Bonds14

About 8-sulfanyloctyl octanoate

8-sulfanyloctyl octanoate (PubChem CID 18962131) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is 8-sulfanyloctyl octanoate.

Molecular Properties

Compound Name8-sulfanyloctyl octanoate
PubChem CID18962131
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name8-sulfanyloctyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCS
InChIInChI=1S/C16H32O2S/c1-2-3-4-7-10-13-16(17)18-14-11-8-5-6-9-12-15-19/h19H,2-15H2,1H3
InChIKeyPGNAPHLYXZVRSC-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 55.16
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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Related Compounds

hexadecyl 11-sulfanylundecanoate
CID 155738867
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855

Frequently Asked Questions

What is the IUPAC name of 8-sulfanyloctyl octanoate?
The IUPAC name of 8-sulfanyloctyl octanoate (CID 18962131) is 8-sulfanyloctyl octanoate.
What is the SMILES notation for 8-sulfanyloctyl octanoate?
The canonical SMILES for 8-sulfanyloctyl octanoate is CCCCCCCC(=O)OCCCCCCCCS.
What is the InChIKey of 8-sulfanyloctyl octanoate?
The InChIKey is PGNAPHLYXZVRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-2-3-4-7-10-13-16(17)18-14-11-8-5-6-9-12-15-19/h19H,2-15H2,1H3.
What are the key properties of 8-sulfanyloctyl octanoate?
8-sulfanyloctyl octanoate has a molecular weight of 288.50 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanyloctyl octanoate is sourced from PubChem (CID 18962131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).