3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane

C12H26S2 — CID 118477991

IUPAC3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane
SMILESCCC(C)(C)CC(C)(C)C(C)SSC
InChIInChI=1S/C12H26S2/c1-8-11(3,4)9-12(5,6)10(2)14-13-7/h10H,8-9H2,1-7H3
InChIKeyZARDVFMOHCGEBC-UHFFFAOYSA-N
MW234.47 g/mol
LogP5.24
Rot. Bonds6

About 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane

3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane (PubChem CID 118477991) has the molecular formula C12H26S2 and a molecular weight of 234.47 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane
PubChem CID118477991
Molecular FormulaC12H26S2
Molecular Weight234.47 g/mol
Exact Mass234.15
IUPAC Name3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane
SMILESCCC(C)(C)CC(C)(C)C(C)SSC
InChIInChI=1S/C12H26S2/c1-8-11(3,4)9-12(5,6)10(2)14-13-7/h10H,8-9H2,1-7H3
InChIKeyZARDVFMOHCGEBC-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane?
The IUPAC name of 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane (CID 118477991) is 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane.
What is the SMILES notation for 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane?
The canonical SMILES for 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane is CCC(C)(C)CC(C)(C)C(C)SSC.
What is the InChIKey of 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane?
The InChIKey is ZARDVFMOHCGEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S2/c1-8-11(3,4)9-12(5,6)10(2)14-13-7/h10H,8-9H2,1-7H3.
What are the key properties of 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane?
3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane has a molecular weight of 234.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane is sourced from PubChem (CID 118477991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).