3-(3-methylsulfanylpropoxymethyl)heptane

C12H26OS — CID 91513755

IUPAC3-(3-methylsulfanylpropoxymethyl)heptane
SMILESCCCCC(CC)COCCCSC
InChIInChI=1S/C12H26OS/c1-4-6-8-12(5-2)11-13-9-7-10-14-3/h12H,4-11H2,1-3H3
InChIKeySLVYLDNGUMVGSF-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.97
Rot. Bonds10

About 3-(3-methylsulfanylpropoxymethyl)heptane

3-(3-methylsulfanylpropoxymethyl)heptane (PubChem CID 91513755) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropoxymethyl)heptane.

Molecular Properties

Compound Name3-(3-methylsulfanylpropoxymethyl)heptane
PubChem CID91513755
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name3-(3-methylsulfanylpropoxymethyl)heptane
SMILESCCCCC(CC)COCCCSC
InChIInChI=1S/C12H26OS/c1-4-6-8-12(5-2)11-13-9-7-10-14-3/h12H,4-11H2,1-3H3
InChIKeySLVYLDNGUMVGSF-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.97
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 3-(3-methylsulfanylpropoxymethyl)heptane?
The IUPAC name of 3-(3-methylsulfanylpropoxymethyl)heptane (CID 91513755) is 3-(3-methylsulfanylpropoxymethyl)heptane.
What is the SMILES notation for 3-(3-methylsulfanylpropoxymethyl)heptane?
The canonical SMILES for 3-(3-methylsulfanylpropoxymethyl)heptane is CCCCC(CC)COCCCSC.
What is the InChIKey of 3-(3-methylsulfanylpropoxymethyl)heptane?
The InChIKey is SLVYLDNGUMVGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-4-6-8-12(5-2)11-13-9-7-10-14-3/h12H,4-11H2,1-3H3.
What are the key properties of 3-(3-methylsulfanylpropoxymethyl)heptane?
3-(3-methylsulfanylpropoxymethyl)heptane has a molecular weight of 218.41 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropoxymethyl)heptane is sourced from PubChem (CID 91513755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).