S-octadecyl 2-methylsulfanylethanethioate

C21H42OS2 — CID 59133700

IUPACS-octadecyl 2-methylsulfanylethanethioate
SMILESCCCCCCCCCCCCCCCCCCSC(=O)CSC
InChIInChI=1S/C21H42OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(22)20-23-2/h3-20H2,1-2H3
InChIKeyVYNHRCNXUFMZRI-UHFFFAOYSA-N
MW374.70 g/mol
LogP7.87
Rot. Bonds19

About S-octadecyl 2-methylsulfanylethanethioate

S-octadecyl 2-methylsulfanylethanethioate (PubChem CID 59133700) has the molecular formula C21H42OS2 and a molecular weight of 374.70 g/mol. Its IUPAC name is S-octadecyl 2-methylsulfanylethanethioate.

Molecular Properties

Compound NameS-octadecyl 2-methylsulfanylethanethioate
PubChem CID59133700
Molecular FormulaC21H42OS2
Molecular Weight374.70 g/mol
Exact Mass374.27
IUPAC NameS-octadecyl 2-methylsulfanylethanethioate
SMILESCCCCCCCCCCCCCCCCCCSC(=O)CSC
InChIInChI=1S/C21H42OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(22)20-23-2/h3-20H2,1-2H3
InChIKeyVYNHRCNXUFMZRI-UHFFFAOYSA-N
XLogP7.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.70
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
S-butyl nonanethioate
CID 10421399
S-octadecyl butanethioate;trimethylstannane
CID 173446617
S-hexyl but-3-enethioate
CID 10035351
S-hexyl prop-2-enethioate
CID 57039086
1-methylsulfanyldodecane;undecan-2-one
CID 159667099
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
methane;1-methylsulfanyloctadecane
CID 167697996
S-octyl undec-10-enethioate
CID 101446304
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
1-methylsulfanyltridecan-3-one
CID 105091587

Frequently Asked Questions

What is the IUPAC name of S-octadecyl 2-methylsulfanylethanethioate?
The IUPAC name of S-octadecyl 2-methylsulfanylethanethioate (CID 59133700) is S-octadecyl 2-methylsulfanylethanethioate.
What is the SMILES notation for S-octadecyl 2-methylsulfanylethanethioate?
The canonical SMILES for S-octadecyl 2-methylsulfanylethanethioate is CCCCCCCCCCCCCCCCCCSC(=O)CSC.
What is the InChIKey of S-octadecyl 2-methylsulfanylethanethioate?
The InChIKey is VYNHRCNXUFMZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(22)20-23-2/h3-20H2,1-2H3.
What are the key properties of S-octadecyl 2-methylsulfanylethanethioate?
S-octadecyl 2-methylsulfanylethanethioate has a molecular weight of 374.70 g/mol, XLogP of 7.87, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-octadecyl 2-methylsulfanylethanethioate is sourced from PubChem (CID 59133700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).