1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane

C13H26OS — CID 140772112

IUPAC1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane
SMILESCC(C)OCC1CCC(SC(C)C)CC1
InChIInChI=1S/C13H26OS/c1-10(2)14-9-12-5-7-13(8-6-12)15-11(3)4/h10-13H,5-9H2,1-4H3
InChIKeyDXUKNHFVMLRDPK-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.11
Rot. Bonds5

About 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane

1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane (PubChem CID 140772112) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane.

Molecular Properties

Compound Name1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane
PubChem CID140772112
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane
SMILESCC(C)OCC1CCC(SC(C)C)CC1
InChIInChI=1S/C13H26OS/c1-10(2)14-9-12-5-7-13(8-6-12)15-11(3)4/h10-13H,5-9H2,1-4H3
InChIKeyDXUKNHFVMLRDPK-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane?
The IUPAC name of 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane (CID 140772112) is 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane.
What is the SMILES notation for 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane?
The canonical SMILES for 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane is CC(C)OCC1CCC(SC(C)C)CC1.
What is the InChIKey of 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane?
The InChIKey is DXUKNHFVMLRDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-10(2)14-9-12-5-7-13(8-6-12)15-11(3)4/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane?
1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane has a molecular weight of 230.42 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-yloxymethyl)-4-propan-2-ylsulfanylcyclohexane is sourced from PubChem (CID 140772112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).