S-methyl octanethioate

C9H18OS — CID 546377

IUPACS-methyl octanethioate
SMILESCCCCCCCC(=O)SC
InChIInChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChIKeyUKPKZMMTLNIPKR-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.24
Rot. Bonds6

About S-methyl octanethioate

S-methyl octanethioate (PubChem CID 546377) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is S-methyl octanethioate.

Molecular Properties

Compound NameS-methyl octanethioate
PubChem CID546377
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameS-methyl octanethioate
SMILESCCCCCCCC(=O)SC
InChIInChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChIKeyUKPKZMMTLNIPKR-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Methylthio)-decanal
CID 122423559
Hexanethioic acid S-propyl ester
CID 538678
1-(Methylthio)-3-octanone
CID 528762
S-methylthiodecanoate
CID 6429307
S-Methyl heptanethioate
CID 539067
6-Propyltetrahydro-2H-thiopyran-2-one
CID 542281
S-Ethyl octanethioate
CID 546378
Octanethioic acid, S-propyl ester
CID 546379
S-ethyl dodecanethioate
CID 480018
S-ethyl octadecanethioate
CID 480019
Dodecanethioic acid, 1,1'-anhydrosulfide
CID 88186
Hexanoic acid, thio-, S-butyl ester
CID 567160

Frequently Asked Questions

What is the IUPAC name of S-methyl octanethioate?
The IUPAC name of S-methyl octanethioate (CID 546377) is S-methyl octanethioate.
What is the SMILES notation for S-methyl octanethioate?
The canonical SMILES for S-methyl octanethioate is CCCCCCCC(=O)SC.
What is the InChIKey of S-methyl octanethioate?
The InChIKey is UKPKZMMTLNIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3.
What are the key properties of S-methyl octanethioate?
S-methyl octanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl octanethioate is sourced from PubChem (CID 546377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).