1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane

C20H40O4S2 — CID 134216529

IUPAC1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane
SMILESCCC(OCCSC)OCC1CCC(COC(CC)OCCSC)CC1
InChIInChI=1S/C20H40O4S2/c1-5-19(21-11-13-25-3)23-15-17-7-9-18(10-8-17)16-24-20(6-2)22-12-14-26-4/h17-20H,5-16H2,1-4H3
InChIKeyKLQMAYQPZJKHOI-UHFFFAOYSA-N
MW408.67 g/mol
LogP5.06
Rot. Bonds16

About 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane

1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane (PubChem CID 134216529) has the molecular formula C20H40O4S2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane.

Molecular Properties

Compound Name1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane
PubChem CID134216529
Molecular FormulaC20H40O4S2
Molecular Weight408.67 g/mol
Exact Mass408.24
IUPAC Name1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane
SMILESCCC(OCCSC)OCC1CCC(COC(CC)OCCSC)CC1
InChIInChI=1S/C20H40O4S2/c1-5-19(21-11-13-25-3)23-15-17-7-9-18(10-8-17)16-24-20(6-2)22-12-14-26-4/h17-20H,5-16H2,1-4H3
InChIKeyKLQMAYQPZJKHOI-UHFFFAOYSA-N
XLogP5.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane?
The IUPAC name of 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane (CID 134216529) is 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane.
What is the SMILES notation for 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane?
The canonical SMILES for 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane is CCC(OCCSC)OCC1CCC(COC(CC)OCCSC)CC1.
What is the InChIKey of 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane?
The InChIKey is KLQMAYQPZJKHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4S2/c1-5-19(21-11-13-25-3)23-15-17-7-9-18(10-8-17)16-24-20(6-2)22-12-14-26-4/h17-20H,5-16H2,1-4H3.
What are the key properties of 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane?
1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane has a molecular weight of 408.67 g/mol, XLogP of 5.06, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[1-(2-methylsulfanylethoxy)propoxymethyl]cyclohexane is sourced from PubChem (CID 134216529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).