O-heptadecyl pentanethioate

C22H44OS — CID 139806129

IUPACO-heptadecyl pentanethioate
SMILESCCCCCCCCCCCCCCCCCOC(=S)CCCC
InChIInChI=1S/C22H44OS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22(24)20-6-4-2/h3-21H2,1-2H3
InChIKeyUVRQCLUQXGYOKI-UHFFFAOYSA-N
MW356.66 g/mol
LogP8.39
Rot. Bonds19

About O-heptadecyl pentanethioate

O-heptadecyl pentanethioate (PubChem CID 139806129) has the molecular formula C22H44OS and a molecular weight of 356.66 g/mol. Its IUPAC name is O-heptadecyl pentanethioate.

Molecular Properties

Compound NameO-heptadecyl pentanethioate
PubChem CID139806129
Molecular FormulaC22H44OS
Molecular Weight356.66 g/mol
Exact Mass356.31
IUPAC NameO-heptadecyl pentanethioate
SMILESCCCCCCCCCCCCCCCCCOC(=S)CCCC
InChIInChI=1S/C22H44OS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22(24)20-6-4-2/h3-21H2,1-2H3
InChIKeyUVRQCLUQXGYOKI-UHFFFAOYSA-N
XLogP8.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-dodecyl heptanethioate
CID 140990759
O-propyl hexanethioate
CID 139806160
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
sodium 4-dodecoxy-4-sulfanylidenebutanoate
CID 141056422
disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)
CID 86736515
sodium 4-octoxy-4-sulfanylidenebutanoate
CID 140981960
O-ethyl nonanethioate
CID 54419775
O-pentyl 2-iodoethanethioate
CID 151323830
O-(3-triethoxysilylpropyl) octadecanethioate
CID 87778386
O-tridecyl ethanethioate
CID 140979354
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199

Frequently Asked Questions

What is the IUPAC name of O-heptadecyl pentanethioate?
The IUPAC name of O-heptadecyl pentanethioate (CID 139806129) is O-heptadecyl pentanethioate.
What is the SMILES notation for O-heptadecyl pentanethioate?
The canonical SMILES for O-heptadecyl pentanethioate is CCCCCCCCCCCCCCCCCOC(=S)CCCC.
What is the InChIKey of O-heptadecyl pentanethioate?
The InChIKey is UVRQCLUQXGYOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44OS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22(24)20-6-4-2/h3-21H2,1-2H3.
What are the key properties of O-heptadecyl pentanethioate?
O-heptadecyl pentanethioate has a molecular weight of 356.66 g/mol, XLogP of 8.39, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-heptadecyl pentanethioate is sourced from PubChem (CID 139806129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).