7-tert-butylhexathiocane

C6H12S6 — CID 168756585

IUPAC7-tert-butylhexathiocane
SMILESCC(C)(C)C1CSSSSSS1
InChIInChI=1S/C6H12S6/c1-6(2,3)5-4-7-9-11-12-10-8-5/h5H,4H2,1-3H3
InChIKeyBAYHMOLWAKLFTI-UHFFFAOYSA-N
MW276.56 g/mol
LogP5.39
Rot. Bonds

About 7-tert-butylhexathiocane

7-tert-butylhexathiocane (PubChem CID 168756585) has the molecular formula C6H12S6 and a molecular weight of 276.56 g/mol. Its IUPAC name is 7-tert-butylhexathiocane.

Molecular Properties

Compound Name7-tert-butylhexathiocane
PubChem CID168756585
Molecular FormulaC6H12S6
Molecular Weight276.56 g/mol
Exact Mass275.93
IUPAC Name7-tert-butylhexathiocane
SMILESCC(C)(C)C1CSSSSSS1
InChIInChI=1S/C6H12S6/c1-6(2,3)5-4-7-9-11-12-10-8-5/h5H,4H2,1-3H3
InChIKeyBAYHMOLWAKLFTI-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylhexathiocane?
The IUPAC name of 7-tert-butylhexathiocane (CID 168756585) is 7-tert-butylhexathiocane.
What is the SMILES notation for 7-tert-butylhexathiocane?
The canonical SMILES for 7-tert-butylhexathiocane is CC(C)(C)C1CSSSSSS1.
What is the InChIKey of 7-tert-butylhexathiocane?
The InChIKey is BAYHMOLWAKLFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S6/c1-6(2,3)5-4-7-9-11-12-10-8-5/h5H,4H2,1-3H3.
What are the key properties of 7-tert-butylhexathiocane?
7-tert-butylhexathiocane has a molecular weight of 276.56 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylhexathiocane is sourced from PubChem (CID 168756585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).