O-dodecyl methylsulfanylmethanethioate

C14H28OS2 — CID 10901873

IUPACO-dodecyl methylsulfanylmethanethioate
SMILESCCCCCCCCCCCCOC(=S)SC
InChIInChI=1S/C14H28OS2/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(16)17-2/h3-13H2,1-2H3
InChIKeyQWZQPZUGMSAVCP-UHFFFAOYSA-N
MW276.51 g/mol
LogP5.57
Rot. Bonds11

About O-dodecyl methylsulfanylmethanethioate

O-dodecyl methylsulfanylmethanethioate (PubChem CID 10901873) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is O-dodecyl methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-dodecyl methylsulfanylmethanethioate
PubChem CID10901873
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC NameO-dodecyl methylsulfanylmethanethioate
SMILESCCCCCCCCCCCCOC(=S)SC
InChIInChI=1S/C14H28OS2/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(16)17-2/h3-13H2,1-2H3
InChIKeyQWZQPZUGMSAVCP-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 55.57
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'}

Analyze O-dodecyl methylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-dodecyl methylsulfanylmethanethioate?
The IUPAC name of O-dodecyl methylsulfanylmethanethioate (CID 10901873) is O-dodecyl methylsulfanylmethanethioate.
What is the SMILES notation for O-dodecyl methylsulfanylmethanethioate?
The canonical SMILES for O-dodecyl methylsulfanylmethanethioate is CCCCCCCCCCCCOC(=S)SC.
What is the InChIKey of O-dodecyl methylsulfanylmethanethioate?
The InChIKey is QWZQPZUGMSAVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(16)17-2/h3-13H2,1-2H3.
What are the key properties of O-dodecyl methylsulfanylmethanethioate?
O-dodecyl methylsulfanylmethanethioate has a molecular weight of 276.51 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-dodecyl methylsulfanylmethanethioate is sourced from PubChem (CID 10901873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).