4-methyl-1-(4-methylpentyldisulfanyl)pentane

C12H26S2 — CID 87946515

IUPAC4-methyl-1-(4-methylpentyldisulfanyl)pentane
SMILESCC(C)CCCSSCCCC(C)C
InChIInChI=1S/C12H26S2/c1-11(2)7-5-9-13-14-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyAOGYHSPTUAJBEP-UHFFFAOYSA-N
MW234.47 g/mol
LogP5.24
Rot. Bonds9

About 4-methyl-1-(4-methylpentyldisulfanyl)pentane

4-methyl-1-(4-methylpentyldisulfanyl)pentane (PubChem CID 87946515) has the molecular formula C12H26S2 and a molecular weight of 234.47 g/mol. Its IUPAC name is 4-methyl-1-(4-methylpentyldisulfanyl)pentane.

Molecular Properties

Compound Name4-methyl-1-(4-methylpentyldisulfanyl)pentane
PubChem CID87946515
Molecular FormulaC12H26S2
Molecular Weight234.47 g/mol
Exact Mass234.15
IUPAC Name4-methyl-1-(4-methylpentyldisulfanyl)pentane
SMILESCC(C)CCCSSCCCC(C)C
InChIInChI=1S/C12H26S2/c1-11(2)7-5-9-13-14-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyAOGYHSPTUAJBEP-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylpentyldisulfanyl)pentane?
The IUPAC name of 4-methyl-1-(4-methylpentyldisulfanyl)pentane (CID 87946515) is 4-methyl-1-(4-methylpentyldisulfanyl)pentane.
What is the SMILES notation for 4-methyl-1-(4-methylpentyldisulfanyl)pentane?
The canonical SMILES for 4-methyl-1-(4-methylpentyldisulfanyl)pentane is CC(C)CCCSSCCCC(C)C.
What is the InChIKey of 4-methyl-1-(4-methylpentyldisulfanyl)pentane?
The InChIKey is AOGYHSPTUAJBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S2/c1-11(2)7-5-9-13-14-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-methyl-1-(4-methylpentyldisulfanyl)pentane?
4-methyl-1-(4-methylpentyldisulfanyl)pentane has a molecular weight of 234.47 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylpentyldisulfanyl)pentane is sourced from PubChem (CID 87946515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).