Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide

C₃₁H₆₂O₄S₃ — CID 159915125

About Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide

Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide (PubChem CID 159915125) has the molecular formula C₃₁H₆₂O₄S₃ and a molecular weight of 595.03 g/mol. Its IUPAC name is methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide.

Molecular Properties

• Compound Name: Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide
• PubChem CID: 159915125
• Molecular Formula: C₃₁H₆₂O₄S₃
• Molecular Weight: 595.03 g/mol
• Exact Mass: 594.38
• IUPAC Name: methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide
• SMILES: CC1CCCCC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.CC1CCS(=O)CC1.CC1CCSCC1
• InChI: InChI=1S/C7H14.C6H12O2S.C6H12OS.C6H12O.C6H12S/c1-7-5-3-2-4-6-7;1-6-2-4-9(7,8)5-3-6;1-6-2-4-8(7)5-3-6;2*1-6-2-4-7-5-3-6/h7H,2-6H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3
• InChIKey: NXRIAHGCMSIMTB-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 60.44 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.03
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide?

The IUPAC name of Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide (CID 159915125) is methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide.

What is the SMILES notation for Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide?

The canonical SMILES for Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide is CC1CCCCC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.CC1CCS(=O)CC1.CC1CCSCC1.

What is the InChIKey of Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide?

The InChIKey is NXRIAHGCMSIMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H12O2S.C6H12OS.C6H12O.C6H12S/c1-7-5-3-2-4-6-7;1-6-2-4-9(7,8)5-3-6;1-6-2-4-8(7)5-3-6;2*1-6-2-4-7-5-3-6/h7H,2-6H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3.

What are the key properties of Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide?

Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide has a molecular weight of 595.03 g/mol, XLogP of 8.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide is sourced from PubChem (CID 159915125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159915125 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.