1-(2-methylsulfanylethoxy)heptane

C10H22OS — CID 104863786

IUPAC1-(2-methylsulfanylethoxy)heptane
SMILESCCCCCCCOCCSC
InChIInChI=1S/C10H22OS/c1-3-4-5-6-7-8-11-9-10-12-2/h3-10H2,1-2H3
InChIKeyNGTKPGHLQFUMMZ-UHFFFAOYSA-N
MW190.35 g/mol
LogP3.34
Rot. Bonds9

About 1-(2-methylsulfanylethoxy)heptane

1-(2-methylsulfanylethoxy)heptane (PubChem CID 104863786) has the molecular formula C10H22OS and a molecular weight of 190.35 g/mol. Its IUPAC name is 1-(2-methylsulfanylethoxy)heptane.

Molecular Properties

Compound Name1-(2-methylsulfanylethoxy)heptane
PubChem CID104863786
Molecular FormulaC10H22OS
Molecular Weight190.35 g/mol
Exact Mass190.14
IUPAC Name1-(2-methylsulfanylethoxy)heptane
SMILESCCCCCCCOCCSC
InChIInChI=1S/C10H22OS/c1-3-4-5-6-7-8-11-9-10-12-2/h3-10H2,1-2H3
InChIKeyNGTKPGHLQFUMMZ-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethoxy)heptane?
The IUPAC name of 1-(2-methylsulfanylethoxy)heptane (CID 104863786) is 1-(2-methylsulfanylethoxy)heptane.
What is the SMILES notation for 1-(2-methylsulfanylethoxy)heptane?
The canonical SMILES for 1-(2-methylsulfanylethoxy)heptane is CCCCCCCOCCSC.
What is the InChIKey of 1-(2-methylsulfanylethoxy)heptane?
The InChIKey is NGTKPGHLQFUMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22OS/c1-3-4-5-6-7-8-11-9-10-12-2/h3-10H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylethoxy)heptane?
1-(2-methylsulfanylethoxy)heptane has a molecular weight of 190.35 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethoxy)heptane is sourced from PubChem (CID 104863786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).