1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide

C28H56O3S — CID 159941079

IUPAC1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
SMILESCC(C)C1CCCCC1C.CC(C)C1CCOCC1C.CC(C)C1CS(=O)(=O)CCC1C
InChIInChI=1S/C10H20.C9H18O2S.C9H18O/c1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-6-12(10,11)5-4-8(9)3;1-7(2)9-4-5-10-6-8(9)3/h8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3
InChIKeyOAWSXASZLFYMQX-UHFFFAOYSA-N
MW472.82 g/mol
LogP7.50
Rot. Bonds3

About 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide

1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide (PubChem CID 159941079) has the molecular formula C28H56O3S and a molecular weight of 472.82 g/mol. Its IUPAC name is 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide.

Molecular Properties

Compound Name1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
PubChem CID159941079
Molecular FormulaC28H56O3S
Molecular Weight472.82 g/mol
Exact Mass472.40
IUPAC Name1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
SMILESCC(C)C1CCCCC1C.CC(C)C1CCOCC1C.CC(C)C1CS(=O)(=O)CCC1C
InChIInChI=1S/C10H20.C9H18O2S.C9H18O/c1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-6-12(10,11)5-4-8(9)3;1-7(2)9-4-5-10-6-8(9)3/h8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3
InChIKeyOAWSXASZLFYMQX-UHFFFAOYSA-N
XLogP7.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide with MolForge

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Related Compounds

1,1-Difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 159071052
1,1-Difluoro-3-methyl-2-propan-2-ylcyclohexane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 161213115
4-(3-Methyldecan-3-ylsulfonyl)oxane
CID 139543677
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide
CID 158270089
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
CID 158740368
1,1-Ditert-butylcyclohexane;4,4-ditert-butyloxane;4,4-ditert-butylthiane 1,1-dioxide
CID 159188433
Methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 159611892
Methylcyclohexane;4-methyloxane;4-methylthiane;2-methylthiane 1,1-dioxide
CID 160742504

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide?
The IUPAC name of 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide (CID 159941079) is 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide.
What is the SMILES notation for 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide?
The canonical SMILES for 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide is CC(C)C1CCCCC1C.CC(C)C1CCOCC1C.CC(C)C1CS(=O)(=O)CCC1C.
What is the InChIKey of 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide?
The InChIKey is OAWSXASZLFYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C9H18O2S.C9H18O/c1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-6-12(10,11)5-4-8(9)3;1-7(2)9-4-5-10-6-8(9)3/h8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3.
What are the key properties of 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide?
1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide has a molecular weight of 472.82 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide is sourced from PubChem (CID 159941079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).