hex-1-yne-1,6-dithiol

C6H10S2 — CID 141027645

IUPAChex-1-yne-1,6-dithiol
SMILESSC#CCCCCS
InChIInChI=1S/C6H10S2/c7-5-3-1-2-4-6-8/h7-8H,1-3,5H2
InChIKeyFRZPDQCHQVMGPE-UHFFFAOYSA-N
MW146.28 g/mol
LogP1.98
Rot. Bonds3

About hex-1-yne-1,6-dithiol

hex-1-yne-1,6-dithiol (PubChem CID 141027645) has the molecular formula C6H10S2 and a molecular weight of 146.28 g/mol. Its IUPAC name is hex-1-yne-1,6-dithiol.

Molecular Properties

Compound Namehex-1-yne-1,6-dithiol
PubChem CID141027645
Molecular FormulaC6H10S2
Molecular Weight146.28 g/mol
Exact Mass146.02
IUPAC Namehex-1-yne-1,6-dithiol
SMILESSC#CCCCCS
InChIInChI=1S/C6H10S2/c7-5-3-1-2-4-6-8/h7-8H,1-3,5H2
InChIKeyFRZPDQCHQVMGPE-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.28
LogP ≤ 51.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze hex-1-yne-1,6-dithiol 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 hex-1-yne-1,6-dithiol?
The IUPAC name of hex-1-yne-1,6-dithiol (CID 141027645) is hex-1-yne-1,6-dithiol.
What is the SMILES notation for hex-1-yne-1,6-dithiol?
The canonical SMILES for hex-1-yne-1,6-dithiol is SC#CCCCCS.
What is the InChIKey of hex-1-yne-1,6-dithiol?
The InChIKey is FRZPDQCHQVMGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S2/c7-5-3-1-2-4-6-8/h7-8H,1-3,5H2.
What are the key properties of hex-1-yne-1,6-dithiol?
hex-1-yne-1,6-dithiol has a molecular weight of 146.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-yne-1,6-dithiol is sourced from PubChem (CID 141027645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).