1-methylsulfanyl-5-(1-propoxypropoxy)pentane

C12H26O2S — CID 89293191

IUPAC1-methylsulfanyl-5-(1-propoxypropoxy)pentane
SMILESCCCOC(CC)OCCCCCSC
InChIInChI=1S/C12H26O2S/c1-4-9-13-12(5-2)14-10-7-6-8-11-15-3/h12H,4-11H2,1-3H3
InChIKeyJCBDRCIQFQVPEI-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.70
Rot. Bonds11

About 1-methylsulfanyl-5-(1-propoxypropoxy)pentane

1-methylsulfanyl-5-(1-propoxypropoxy)pentane (PubChem CID 89293191) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 1-methylsulfanyl-5-(1-propoxypropoxy)pentane.

Molecular Properties

Compound Name1-methylsulfanyl-5-(1-propoxypropoxy)pentane
PubChem CID89293191
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name1-methylsulfanyl-5-(1-propoxypropoxy)pentane
SMILESCCCOC(CC)OCCCCCSC
InChIInChI=1S/C12H26O2S/c1-4-9-13-12(5-2)14-10-7-6-8-11-15-3/h12H,4-11H2,1-3H3
InChIKeyJCBDRCIQFQVPEI-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methylsulfanyl-5-(1-propoxypropoxy)pentane?
The IUPAC name of 1-methylsulfanyl-5-(1-propoxypropoxy)pentane (CID 89293191) is 1-methylsulfanyl-5-(1-propoxypropoxy)pentane.
What is the SMILES notation for 1-methylsulfanyl-5-(1-propoxypropoxy)pentane?
The canonical SMILES for 1-methylsulfanyl-5-(1-propoxypropoxy)pentane is CCCOC(CC)OCCCCCSC.
What is the InChIKey of 1-methylsulfanyl-5-(1-propoxypropoxy)pentane?
The InChIKey is JCBDRCIQFQVPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-4-9-13-12(5-2)14-10-7-6-8-11-15-3/h12H,4-11H2,1-3H3.
What are the key properties of 1-methylsulfanyl-5-(1-propoxypropoxy)pentane?
1-methylsulfanyl-5-(1-propoxypropoxy)pentane has a molecular weight of 234.40 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-5-(1-propoxypropoxy)pentane is sourced from PubChem (CID 89293191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).