S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate

C20H30O2S3 — CID 21014811

IUPACS-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate
SMILESCSCCSCCSC(=O)C1CC2CC1C1C3CC(C(C)=O)C(C3)C21
InChIInChI=1S/C20H30O2S3/c1-11(21)14-7-12-8-15(14)18-13-9-16(19(12)18)17(10-13)20(22)25-6-5-24-4-3-23-2/h12-19H,3-10H2,1-2H3
InChIKeyUAQMQZRWLDKGLP-UHFFFAOYSA-N
MW398.66 g/mol
LogP4.48
Rot. Bonds8

About S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate

S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate (PubChem CID 21014811) has the molecular formula C20H30O2S3 and a molecular weight of 398.66 g/mol. Its IUPAC name is S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate.

Molecular Properties

Compound NameS-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate
PubChem CID21014811
Molecular FormulaC20H30O2S3
Molecular Weight398.66 g/mol
Exact Mass398.14
IUPAC NameS-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate
SMILESCSCCSCCSC(=O)C1CC2CC1C1C3CC(C(C)=O)C(C3)C21
InChIInChI=1S/C20H30O2S3/c1-11(21)14-7-12-8-15(14)18-13-9-16(19(12)18)17(10-13)20(22)25-6-5-24-4-3-23-2/h12-19H,3-10H2,1-2H3
InChIKeyUAQMQZRWLDKGLP-UHFFFAOYSA-N
XLogP4.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.66
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate 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 S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate?
The IUPAC name of S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate (CID 21014811) is S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate.
What is the SMILES notation for S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate?
The canonical SMILES for S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate is CSCCSCCSC(=O)C1CC2CC1C1C3CC(C(C)=O)C(C3)C21.
What is the InChIKey of S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate?
The InChIKey is UAQMQZRWLDKGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S3/c1-11(21)14-7-12-8-15(14)18-13-9-16(19(12)18)17(10-13)20(22)25-6-5-24-4-3-23-2/h12-19H,3-10H2,1-2H3.
What are the key properties of S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate?
S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate has a molecular weight of 398.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate is sourced from PubChem (CID 21014811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).