3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane

C14H30OS — CID 123192886

IUPAC3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane
SMILESCCCSCOCCC(CC)C(C)CCC
InChIInChI=1S/C14H30OS/c1-5-8-13(4)14(7-3)9-10-15-12-16-11-6-2/h13-14H,5-12H2,1-4H3
InChIKeyBJTNJYBOPFZYPK-UHFFFAOYSA-N
MW246.46 g/mol
LogP4.96
Rot. Bonds11

About 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane

3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane (PubChem CID 123192886) has the molecular formula C14H30OS and a molecular weight of 246.46 g/mol. Its IUPAC name is 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane.

Molecular Properties

Compound Name3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane
PubChem CID123192886
Molecular FormulaC14H30OS
Molecular Weight246.46 g/mol
Exact Mass246.20
IUPAC Name3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane
SMILESCCCSCOCCC(CC)C(C)CCC
InChIInChI=1S/C14H30OS/c1-5-8-13(4)14(7-3)9-10-15-12-16-11-6-2/h13-14H,5-12H2,1-4H3
InChIKeyBJTNJYBOPFZYPK-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane?
The IUPAC name of 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane (CID 123192886) is 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane.
What is the SMILES notation for 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane?
The canonical SMILES for 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane is CCCSCOCCC(CC)C(C)CCC.
What is the InChIKey of 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane?
The InChIKey is BJTNJYBOPFZYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30OS/c1-5-8-13(4)14(7-3)9-10-15-12-16-11-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane?
3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane has a molecular weight of 246.46 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-1-(propylsulfanylmethoxy)heptane is sourced from PubChem (CID 123192886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).