2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol

C22H46S — CID 21432942

IUPAC2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol
SMILESCCCCCCCC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)S
InChIInChI=1S/C22H46S/c1-10-11-12-13-14-15-19(2,3)16-20(4,5)17-21(6,7)18-22(8,9)23/h23H,10-18H2,1-9H3
InChIKeyJUZDSPCADGMYEG-UHFFFAOYSA-N
MW342.68 g/mol
LogP8.30
Rot. Bonds12

About 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol

2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol (PubChem CID 21432942) has the molecular formula C22H46S and a molecular weight of 342.68 g/mol. Its IUPAC name is 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol.

Molecular Properties

Compound Name2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol
PubChem CID21432942
Molecular FormulaC22H46S
Molecular Weight342.68 g/mol
Exact Mass342.33
IUPAC Name2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol
SMILESCCCCCCCC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)S
InChIInChI=1S/C22H46S/c1-10-11-12-13-14-15-19(2,3)16-20(4,5)17-21(6,7)18-22(8,9)23/h23H,10-18H2,1-9H3
InChIKeyJUZDSPCADGMYEG-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.68
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol?
The IUPAC name of 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol (CID 21432942) is 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol.
What is the SMILES notation for 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol?
The canonical SMILES for 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol is CCCCCCCC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)S.
What is the InChIKey of 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol?
The InChIKey is JUZDSPCADGMYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46S/c1-10-11-12-13-14-15-19(2,3)16-20(4,5)17-21(6,7)18-22(8,9)23/h23H,10-18H2,1-9H3.
What are the key properties of 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol?
2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol has a molecular weight of 342.68 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,6,6,8,8-heptamethylpentadecane-2-thiol is sourced from PubChem (CID 21432942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).