6-methyldithiepane 1-oxide

C6H12OS2 — CID 137421980

IUPAC6-methyldithiepane 1-oxide
SMILESCC1CCCSS(=O)C1
InChIInChI=1S/C6H12OS2/c1-6-3-2-4-8-9(7)5-6/h6H,2-5H2,1H3
InChIKeyMTTAEDCQUJMMRK-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.81
Rot. Bonds

About 6-methyldithiepane 1-oxide

6-methyldithiepane 1-oxide (PubChem CID 137421980) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 6-methyldithiepane 1-oxide.

Molecular Properties

Compound Name6-methyldithiepane 1-oxide
PubChem CID137421980
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name6-methyldithiepane 1-oxide
SMILESCC1CCCSS(=O)C1
InChIInChI=1S/C6H12OS2/c1-6-3-2-4-8-9(7)5-6/h6H,2-5H2,1H3
InChIKeyMTTAEDCQUJMMRK-UHFFFAOYSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclooctane;methylcyclobutane
CID 159456217
methylcyclopentane
CID 7296
1,5,9,13,17,21-hexamethylcyclotetracosane
CID 164675975
cyclobutane;cyclopropane;methylcyclobutane
CID 157419563
cyclobutane;cyclopropane;ethane;methylcyclobutane
CID 159641047
erbium;tris(methylcyclopentane)
CID 91996115
cyclobutane;ethane;methylcyclobutane
CID 158121682
cyclohexane;methylcyclopentane
CID 20788572
CID 158187464
CID 158187464
methylcyclobutane;tetrakis(methylcyclopentane)
CID 160836928
1,6-dimethylcycloundecane
CID 91298161
(1R)-1,3-difluoro-2-methylcyclohexane
CID 134531645

Frequently Asked Questions

What is the IUPAC name of 6-methyldithiepane 1-oxide?
The IUPAC name of 6-methyldithiepane 1-oxide (CID 137421980) is 6-methyldithiepane 1-oxide.
What is the SMILES notation for 6-methyldithiepane 1-oxide?
The canonical SMILES for 6-methyldithiepane 1-oxide is CC1CCCSS(=O)C1.
What is the InChIKey of 6-methyldithiepane 1-oxide?
The InChIKey is MTTAEDCQUJMMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-6-3-2-4-8-9(7)5-6/h6H,2-5H2,1H3.
What are the key properties of 6-methyldithiepane 1-oxide?
6-methyldithiepane 1-oxide has a molecular weight of 164.29 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyldithiepane 1-oxide is sourced from PubChem (CID 137421980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).