methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide

C25H50O2S2 — CID 162088940

IUPACmethylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide
SMILESCC1CCCCC1.CC1CCCCO1.CC1CCCCS1.CC1CCCCS1=O
InChIInChI=1S/C7H14.C6H12OS.C6H12O.C6H12S/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-8(6)7;2*1-6-4-2-3-5-7-6/h7H,2-6H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3
InChIKeyZDILTKRAGQLHMR-UHFFFAOYSA-N
MW446.81 g/mol
LogP7.76
Rot. Bonds

About methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide

methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide (PubChem CID 162088940) has the molecular formula C25H50O2S2 and a molecular weight of 446.81 g/mol. Its IUPAC name is methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide.

Molecular Properties

Compound Namemethylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide
PubChem CID162088940
Molecular FormulaC25H50O2S2
Molecular Weight446.81 g/mol
Exact Mass446.33
IUPAC Namemethylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide
SMILESCC1CCCCC1.CC1CCCCO1.CC1CCCCS1.CC1CCCCS1=O
InChIInChI=1S/C7H14.C6H12OS.C6H12O.C6H12S/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-8(6)7;2*1-6-4-2-3-5-7-6/h7H,2-6H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3
InChIKeyZDILTKRAGQLHMR-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide?
The IUPAC name of methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide (CID 162088940) is methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide.
What is the SMILES notation for methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide?
The canonical SMILES for methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide is CC1CCCCC1.CC1CCCCO1.CC1CCCCS1.CC1CCCCS1=O.
What is the InChIKey of methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide?
The InChIKey is ZDILTKRAGQLHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H12OS.C6H12O.C6H12S/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-8(6)7;2*1-6-4-2-3-5-7-6/h7H,2-6H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3.
What are the key properties of methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide?
methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide has a molecular weight of 446.81 g/mol, XLogP of 7.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide is sourced from PubChem (CID 162088940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).