O-tridecyl tridecylsulfanylmethanethioate

C27H54OS2 — CID 138471663

IUPACO-tridecyl tridecylsulfanylmethanethioate
SMILESCCCCCCCCCCCCCOC(=S)SCCCCCCCCCCCCC
InChIInChI=1S/C27H54OS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-27(29)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyRZFNJLJITFLIMC-UHFFFAOYSA-N
MW458.86 g/mol
LogP10.64
Rot. Bonds24

About O-tridecyl tridecylsulfanylmethanethioate

O-tridecyl tridecylsulfanylmethanethioate (PubChem CID 138471663) has the molecular formula C27H54OS2 and a molecular weight of 458.86 g/mol. Its IUPAC name is O-tridecyl tridecylsulfanylmethanethioate.

Molecular Properties

Compound NameO-tridecyl tridecylsulfanylmethanethioate
PubChem CID138471663
Molecular FormulaC27H54OS2
Molecular Weight458.86 g/mol
Exact Mass458.36
IUPAC NameO-tridecyl tridecylsulfanylmethanethioate
SMILESCCCCCCCCCCCCCOC(=S)SCCCCCCCCCCCCC
InChIInChI=1S/C27H54OS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-27(29)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyRZFNJLJITFLIMC-UHFFFAOYSA-N
XLogP10.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 510.64
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-octyl octylsulfanylmethanethioate
CID 5142489
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-tridecyl tridecylsulfanylmethanethioate?
The IUPAC name of O-tridecyl tridecylsulfanylmethanethioate (CID 138471663) is O-tridecyl tridecylsulfanylmethanethioate.
What is the SMILES notation for O-tridecyl tridecylsulfanylmethanethioate?
The canonical SMILES for O-tridecyl tridecylsulfanylmethanethioate is CCCCCCCCCCCCCOC(=S)SCCCCCCCCCCCCC.
What is the InChIKey of O-tridecyl tridecylsulfanylmethanethioate?
The InChIKey is RZFNJLJITFLIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54OS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-27(29)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of O-tridecyl tridecylsulfanylmethanethioate?
O-tridecyl tridecylsulfanylmethanethioate has a molecular weight of 458.86 g/mol, XLogP of 10.64, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-tridecyl tridecylsulfanylmethanethioate is sourced from PubChem (CID 138471663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).