8-sulfanyloctyl heptanoate

C15H30O2S — CID 19068332

IUPAC8-sulfanyloctyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCCCS
InChIInChI=1S/C15H30O2S/c1-2-3-4-9-12-15(16)17-13-10-7-5-6-8-11-14-18/h18H,2-14H2,1H3
InChIKeyUSGDZIBCHYAXCR-UHFFFAOYSA-N
MW274.47 g/mol
LogP4.77
Rot. Bonds13

About 8-sulfanyloctyl heptanoate

8-sulfanyloctyl heptanoate (PubChem CID 19068332) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is 8-sulfanyloctyl heptanoate.

Molecular Properties

Compound Name8-sulfanyloctyl heptanoate
PubChem CID19068332
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Name8-sulfanyloctyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCCCS
InChIInChI=1S/C15H30O2S/c1-2-3-4-9-12-15(16)17-13-10-7-5-6-8-11-14-18/h18H,2-14H2,1H3
InChIKeyUSGDZIBCHYAXCR-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.77
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
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231

Frequently Asked Questions

What is the IUPAC name of 8-sulfanyloctyl heptanoate?
The IUPAC name of 8-sulfanyloctyl heptanoate (CID 19068332) is 8-sulfanyloctyl heptanoate.
What is the SMILES notation for 8-sulfanyloctyl heptanoate?
The canonical SMILES for 8-sulfanyloctyl heptanoate is CCCCCCC(=O)OCCCCCCCCS.
What is the InChIKey of 8-sulfanyloctyl heptanoate?
The InChIKey is USGDZIBCHYAXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S/c1-2-3-4-9-12-15(16)17-13-10-7-5-6-8-11-14-18/h18H,2-14H2,1H3.
What are the key properties of 8-sulfanyloctyl heptanoate?
8-sulfanyloctyl heptanoate has a molecular weight of 274.47 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanyloctyl heptanoate is sourced from PubChem (CID 19068332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).