2-(2-methylbutan-2-yldisulfanyl)heptane

C12H26S2 — CID 118070747

IUPAC2-(2-methylbutan-2-yldisulfanyl)heptane
SMILESCCCCCC(C)SSC(C)(C)CC
InChIInChI=1S/C12H26S2/c1-6-8-9-10-11(3)13-14-12(4,5)7-2/h11H,6-10H2,1-5H3
InChIKeyISAMNYAABMCPIV-UHFFFAOYSA-N
MW234.47 g/mol
LogP5.53
Rot. Bonds8

About 2-(2-methylbutan-2-yldisulfanyl)heptane

2-(2-methylbutan-2-yldisulfanyl)heptane (PubChem CID 118070747) has the molecular formula C12H26S2 and a molecular weight of 234.47 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yldisulfanyl)heptane.

Molecular Properties

Compound Name2-(2-methylbutan-2-yldisulfanyl)heptane
PubChem CID118070747
Molecular FormulaC12H26S2
Molecular Weight234.47 g/mol
Exact Mass234.15
IUPAC Name2-(2-methylbutan-2-yldisulfanyl)heptane
SMILESCCCCCC(C)SSC(C)(C)CC
InChIInChI=1S/C12H26S2/c1-6-8-9-10-11(3)13-14-12(4,5)7-2/h11H,6-10H2,1-5H3
InChIKeyISAMNYAABMCPIV-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.47
LogP ≤ 55.53
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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Related Compounds

2-(octan-2-yldisulfanyl)octane
CID 5120252
2-(butan-2-yldisulfanyl)-2-methylheptane
CID 118070753
2-(methyldisulfanyl)hexane
CID 118070757
N-methyl-N-(2-methylbutan-2-yl)heptan-2-amine
CID 123293634
2,2-dimethylpropane;ethane;2-methylheptane
CID 143493212
2,3-dimethyltridecane-2-thiol
CID 175066611
2,2,3-trimethylundecane
CID 21285055
2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 87166919
3,3,4,5-tetramethyldodecane
CID 175562493
6-tert-butylundecane
CID 90714582
triethyl(hexadecan-2-yl)azanium
CID 87135879
triethyl(octan-2-yl)azanium
CID 57165770

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yldisulfanyl)heptane?
The IUPAC name of 2-(2-methylbutan-2-yldisulfanyl)heptane (CID 118070747) is 2-(2-methylbutan-2-yldisulfanyl)heptane.
What is the SMILES notation for 2-(2-methylbutan-2-yldisulfanyl)heptane?
The canonical SMILES for 2-(2-methylbutan-2-yldisulfanyl)heptane is CCCCCC(C)SSC(C)(C)CC.
What is the InChIKey of 2-(2-methylbutan-2-yldisulfanyl)heptane?
The InChIKey is ISAMNYAABMCPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S2/c1-6-8-9-10-11(3)13-14-12(4,5)7-2/h11H,6-10H2,1-5H3.
What are the key properties of 2-(2-methylbutan-2-yldisulfanyl)heptane?
2-(2-methylbutan-2-yldisulfanyl)heptane has a molecular weight of 234.47 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yldisulfanyl)heptane is sourced from PubChem (CID 118070747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).