O-octyl octylsulfanylmethanethioate

C17H34OS2 — CID 5142489

IUPACO-octyl octylsulfanylmethanethioate
SMILESCCCCCCCCOC(=S)SCCCCCCCC
InChIInChI=1S/C17H34OS2/c1-3-5-7-9-11-13-15-18-17(19)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyVYMLCIOLHVSKHO-UHFFFAOYSA-N
MW318.59 g/mol
LogP6.74
Rot. Bonds14

About O-octyl octylsulfanylmethanethioate

O-octyl octylsulfanylmethanethioate (PubChem CID 5142489) has the molecular formula C17H34OS2 and a molecular weight of 318.59 g/mol. Its IUPAC name is O-octyl octylsulfanylmethanethioate.

Molecular Properties

Compound NameO-octyl octylsulfanylmethanethioate
PubChem CID5142489
Molecular FormulaC17H34OS2
Molecular Weight318.59 g/mol
Exact Mass318.21
IUPAC NameO-octyl octylsulfanylmethanethioate
SMILESCCCCCCCCOC(=S)SCCCCCCCC
InChIInChI=1S/C17H34OS2/c1-3-5-7-9-11-13-15-18-17(19)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyVYMLCIOLHVSKHO-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.59
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-tridecyl tridecylsulfanylmethanethioate
CID 138471663
O-(3-methylbutyl) octylsulfanylmethanethioate
CID 139300843
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
bis(nonoxycarbothioylsulfanyl)lead
CID 14619590
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
heptyl carbamodithioate
CID 3738854
O-octadecyl trifluoromethylsulfanylmethanethioate
CID 102114582
O-tridecyl ethanethioate
CID 140979354
sodium;hydride;octyl carbamodithioate
CID 175140209
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
CID 54759029
CID 54759029
O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate
CID 102134872

Frequently Asked Questions

What is the IUPAC name of O-octyl octylsulfanylmethanethioate?
The IUPAC name of O-octyl octylsulfanylmethanethioate (CID 5142489) is O-octyl octylsulfanylmethanethioate.
What is the SMILES notation for O-octyl octylsulfanylmethanethioate?
The canonical SMILES for O-octyl octylsulfanylmethanethioate is CCCCCCCCOC(=S)SCCCCCCCC.
What is the InChIKey of O-octyl octylsulfanylmethanethioate?
The InChIKey is VYMLCIOLHVSKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34OS2/c1-3-5-7-9-11-13-15-18-17(19)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of O-octyl octylsulfanylmethanethioate?
O-octyl octylsulfanylmethanethioate has a molecular weight of 318.59 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-octyl octylsulfanylmethanethioate is sourced from PubChem (CID 5142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).