2,3,3,8,9-pentamethyldecane-2,9-dithiol

C15H32S2 — CID 130381127

IUPAC2,3,3,8,9-pentamethyldecane-2,9-dithiol
SMILESCC(CCCCC(C)(C)C(C)(C)S)C(C)(C)S
InChIInChI=1S/C15H32S2/c1-12(14(4,5)16)10-8-9-11-13(2,3)15(6,7)17/h12,16-17H,8-11H2,1-7H3
InChIKeyRWBSBRUYSPKHCQ-UHFFFAOYSA-N
MW276.56 g/mol
LogP5.63
Rot. Bonds7

About 2,3,3,8,9-pentamethyldecane-2,9-dithiol

2,3,3,8,9-pentamethyldecane-2,9-dithiol (PubChem CID 130381127) has the molecular formula C15H32S2 and a molecular weight of 276.56 g/mol. Its IUPAC name is 2,3,3,8,9-pentamethyldecane-2,9-dithiol.

Molecular Properties

Compound Name2,3,3,8,9-pentamethyldecane-2,9-dithiol
PubChem CID130381127
Molecular FormulaC15H32S2
Molecular Weight276.56 g/mol
Exact Mass276.19
IUPAC Name2,3,3,8,9-pentamethyldecane-2,9-dithiol
SMILESCC(CCCCC(C)(C)C(C)(C)S)C(C)(C)S
InChIInChI=1S/C15H32S2/c1-12(14(4,5)16)10-8-9-11-13(2,3)15(6,7)17/h12,16-17H,8-11H2,1-7H3
InChIKeyRWBSBRUYSPKHCQ-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3,3,8,9-pentamethyldecane-2,9-dithiol?
The IUPAC name of 2,3,3,8,9-pentamethyldecane-2,9-dithiol (CID 130381127) is 2,3,3,8,9-pentamethyldecane-2,9-dithiol.
What is the SMILES notation for 2,3,3,8,9-pentamethyldecane-2,9-dithiol?
The canonical SMILES for 2,3,3,8,9-pentamethyldecane-2,9-dithiol is CC(CCCCC(C)(C)C(C)(C)S)C(C)(C)S.
What is the InChIKey of 2,3,3,8,9-pentamethyldecane-2,9-dithiol?
The InChIKey is RWBSBRUYSPKHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32S2/c1-12(14(4,5)16)10-8-9-11-13(2,3)15(6,7)17/h12,16-17H,8-11H2,1-7H3.
What are the key properties of 2,3,3,8,9-pentamethyldecane-2,9-dithiol?
2,3,3,8,9-pentamethyldecane-2,9-dithiol has a molecular weight of 276.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,8,9-pentamethyldecane-2,9-dithiol is sourced from PubChem (CID 130381127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).