3-heptylsulfanyl-5-methyloxane

C13H26OS — CID 146429777

IUPAC3-heptylsulfanyl-5-methyloxane
SMILESCCCCCCCSC1COCC(C)C1
InChIInChI=1S/C13H26OS/c1-3-4-5-6-7-8-15-13-9-12(2)10-14-11-13/h12-13H,3-11H2,1-2H3
InChIKeyOMKOCPQBFRXKAJ-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.11
Rot. Bonds7

About 3-heptylsulfanyl-5-methyloxane

3-heptylsulfanyl-5-methyloxane (PubChem CID 146429777) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-heptylsulfanyl-5-methyloxane.

Molecular Properties

Compound Name3-heptylsulfanyl-5-methyloxane
PubChem CID146429777
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name3-heptylsulfanyl-5-methyloxane
SMILESCCCCCCCSC1COCC(C)C1
InChIInChI=1S/C13H26OS/c1-3-4-5-6-7-8-15-13-9-12(2)10-14-11-13/h12-13H,3-11H2,1-2H3
InChIKeyOMKOCPQBFRXKAJ-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
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-heptylsulfanyl-5-methyloxane?
The IUPAC name of 3-heptylsulfanyl-5-methyloxane (CID 146429777) is 3-heptylsulfanyl-5-methyloxane.
What is the SMILES notation for 3-heptylsulfanyl-5-methyloxane?
The canonical SMILES for 3-heptylsulfanyl-5-methyloxane is CCCCCCCSC1COCC(C)C1.
What is the InChIKey of 3-heptylsulfanyl-5-methyloxane?
The InChIKey is OMKOCPQBFRXKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-3-4-5-6-7-8-15-13-9-12(2)10-14-11-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-heptylsulfanyl-5-methyloxane?
3-heptylsulfanyl-5-methyloxane has a molecular weight of 230.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylsulfanyl-5-methyloxane is sourced from PubChem (CID 146429777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).