3-methoxy-8-methylsulfanyldecane

C12H26OS — CID 552620

IUPAC3-methoxy-8-methylsulfanyldecane
SMILESCCC(CCCCC(CC)SC)OC
InChIInChI=1S/C12H26OS/c1-5-11(13-3)9-7-8-10-12(6-2)14-4/h11-12H,5-10H2,1-4H3
InChIKeyCETCQZRWHPBUBX-UHFFFAOYSA-N
MW218.41 g/mol
LogP4.11
Rot. Bonds9

About 3-methoxy-8-methylsulfanyldecane

3-methoxy-8-methylsulfanyldecane (PubChem CID 552620) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 3-methoxy-8-methylsulfanyldecane.

Molecular Properties

Compound Name3-methoxy-8-methylsulfanyldecane
PubChem CID552620
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name3-methoxy-8-methylsulfanyldecane
SMILESCCC(CCCCC(CC)SC)OC
InChIInChI=1S/C12H26OS/c1-5-11(13-3)9-7-8-10-12(6-2)14-4/h11-12H,5-10H2,1-4H3
InChIKeyCETCQZRWHPBUBX-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 54.11
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-methoxy-8-methylsulfanyldecane?
The IUPAC name of 3-methoxy-8-methylsulfanyldecane (CID 552620) is 3-methoxy-8-methylsulfanyldecane.
What is the SMILES notation for 3-methoxy-8-methylsulfanyldecane?
The canonical SMILES for 3-methoxy-8-methylsulfanyldecane is CCC(CCCCC(CC)SC)OC.
What is the InChIKey of 3-methoxy-8-methylsulfanyldecane?
The InChIKey is CETCQZRWHPBUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-5-11(13-3)9-7-8-10-12(6-2)14-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-methoxy-8-methylsulfanyldecane?
3-methoxy-8-methylsulfanyldecane has a molecular weight of 218.41 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8-methylsulfanyldecane is sourced from PubChem (CID 552620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).