2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol

C12H26S6 — CID 19809261

IUPAC2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol
SMILESCC(CS)(CS)CC(S)C(S)CC(C)(CS)CS
InChIInChI=1S/C12H26S6/c1-11(5-13,6-14)3-9(17)10(18)4-12(2,7-15)8-16/h9-10,13-18H,3-8H2,1-2H3
InChIKeyLTOMMFCFKUHSQZ-UHFFFAOYSA-N
MW362.74 g/mol
LogP4.10
Rot. Bonds9

About 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol

2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol (PubChem CID 19809261) has the molecular formula C12H26S6 and a molecular weight of 362.74 g/mol. Its IUPAC name is 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol.

Molecular Properties

Compound Name2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol
PubChem CID19809261
Molecular FormulaC12H26S6
Molecular Weight362.74 g/mol
Exact Mass362.04
IUPAC Name2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol
SMILESCC(CS)(CS)CC(S)C(S)CC(C)(CS)CS
InChIInChI=1S/C12H26S6/c1-11(5-13,6-14)3-9(17)10(18)4-12(2,7-15)8-16/h9-10,13-18H,3-8H2,1-2H3
InChIKeyLTOMMFCFKUHSQZ-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.74
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol?
The IUPAC name of 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol (CID 19809261) is 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol.
What is the SMILES notation for 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol?
The canonical SMILES for 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol is CC(CS)(CS)CC(S)C(S)CC(C)(CS)CS.
What is the InChIKey of 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol?
The InChIKey is LTOMMFCFKUHSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S6/c1-11(5-13,6-14)3-9(17)10(18)4-12(2,7-15)8-16/h9-10,13-18H,3-8H2,1-2H3.
What are the key properties of 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol?
2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol has a molecular weight of 362.74 g/mol, XLogP of 4.10, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-2,7-bis(sulfanylmethyl)octane-1,4,5,8-tetrathiol is sourced from PubChem (CID 19809261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).