3,4-bis(ethenyl)hexane-2,5-dithiol

C10H18S2 — CID 20581910

IUPAC3,4-bis(ethenyl)hexane-2,5-dithiol
SMILESC=CC(C(C)S)C(C=C)C(C)S
InChIInChI=1S/C10H18S2/c1-5-9(7(3)11)10(6-2)8(4)12/h5-12H,1-2H2,3-4H3
InChIKeyCXCUJQKEFZWEEQ-UHFFFAOYSA-N
MW202.39 g/mol
LogP3.23
Rot. Bonds5

About 3,4-bis(ethenyl)hexane-2,5-dithiol

3,4-bis(ethenyl)hexane-2,5-dithiol (PubChem CID 20581910) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is 3,4-bis(ethenyl)hexane-2,5-dithiol.

Molecular Properties

Compound Name3,4-bis(ethenyl)hexane-2,5-dithiol
PubChem CID20581910
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name3,4-bis(ethenyl)hexane-2,5-dithiol
SMILESC=CC(C(C)S)C(C=C)C(C)S
InChIInChI=1S/C10H18S2/c1-5-9(7(3)11)10(6-2)8(4)12/h5-12H,1-2H2,3-4H3
InChIKeyCXCUJQKEFZWEEQ-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)hexane-2,5-dithiol?
The IUPAC name of 3,4-bis(ethenyl)hexane-2,5-dithiol (CID 20581910) is 3,4-bis(ethenyl)hexane-2,5-dithiol.
What is the SMILES notation for 3,4-bis(ethenyl)hexane-2,5-dithiol?
The canonical SMILES for 3,4-bis(ethenyl)hexane-2,5-dithiol is C=CC(C(C)S)C(C=C)C(C)S.
What is the InChIKey of 3,4-bis(ethenyl)hexane-2,5-dithiol?
The InChIKey is CXCUJQKEFZWEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S2/c1-5-9(7(3)11)10(6-2)8(4)12/h5-12H,1-2H2,3-4H3.
What are the key properties of 3,4-bis(ethenyl)hexane-2,5-dithiol?
3,4-bis(ethenyl)hexane-2,5-dithiol has a molecular weight of 202.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)hexane-2,5-dithiol is sourced from PubChem (CID 20581910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).