3,3,7,7-tetramethyl-1,2,5-trithiepane

C8H16S3 — CID 15864417

IUPAC3,3,7,7-tetramethyl-1,2,5-trithiepane
SMILESCC1(C)CSCC(C)(C)SS1
InChIInChI=1S/C8H16S3/c1-7(2)5-9-6-8(3,4)11-10-7/h5-6H2,1-4H3
InChIKeyQDXOOHVXMOYVLQ-UHFFFAOYSA-N
MW208.42 g/mol
LogP3.67
Rot. Bonds

About 3,3,7,7-tetramethyl-1,2,5-trithiepane

3,3,7,7-tetramethyl-1,2,5-trithiepane (PubChem CID 15864417) has the molecular formula C8H16S3 and a molecular weight of 208.42 g/mol. Its IUPAC name is 3,3,7,7-tetramethyl-1,2,5-trithiepane.

Molecular Properties

Compound Name3,3,7,7-tetramethyl-1,2,5-trithiepane
PubChem CID15864417
Molecular FormulaC8H16S3
Molecular Weight208.42 g/mol
Exact Mass208.04
IUPAC Name3,3,7,7-tetramethyl-1,2,5-trithiepane
SMILESCC1(C)CSCC(C)(C)SS1
InChIInChI=1S/C8H16S3/c1-7(2)5-9-6-8(3,4)11-10-7/h5-6H2,1-4H3
InChIKeyQDXOOHVXMOYVLQ-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,7-tetramethyl-1,2,5-trithiepane?
The IUPAC name of 3,3,7,7-tetramethyl-1,2,5-trithiepane (CID 15864417) is 3,3,7,7-tetramethyl-1,2,5-trithiepane.
What is the SMILES notation for 3,3,7,7-tetramethyl-1,2,5-trithiepane?
The canonical SMILES for 3,3,7,7-tetramethyl-1,2,5-trithiepane is CC1(C)CSCC(C)(C)SS1.
What is the InChIKey of 3,3,7,7-tetramethyl-1,2,5-trithiepane?
The InChIKey is QDXOOHVXMOYVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S3/c1-7(2)5-9-6-8(3,4)11-10-7/h5-6H2,1-4H3.
What are the key properties of 3,3,7,7-tetramethyl-1,2,5-trithiepane?
3,3,7,7-tetramethyl-1,2,5-trithiepane has a molecular weight of 208.42 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,7-tetramethyl-1,2,5-trithiepane is sourced from PubChem (CID 15864417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).