2-ethylbenzene-1,4-dithiol

C8H10S2 — CID 67232753

IUPAC2-ethylbenzene-1,4-dithiol
SMILESCCc1cc(S)ccc1S
InChIInChI=1S/C8H10S2/c1-2-6-5-7(9)3-4-8(6)10/h3-5,9-10H,2H2,1H3
InChIKeyLITRIQKLFNRGRR-UHFFFAOYSA-N
MW170.30 g/mol
LogP2.83
Rot. Bonds1

About 2-ethylbenzene-1,4-dithiol

2-ethylbenzene-1,4-dithiol (PubChem CID 67232753) has the molecular formula C8H10S2 and a molecular weight of 170.30 g/mol. Its IUPAC name is 2-ethylbenzene-1,4-dithiol.

Molecular Properties

Compound Name2-ethylbenzene-1,4-dithiol
PubChem CID67232753
Molecular FormulaC8H10S2
Molecular Weight170.30 g/mol
Exact Mass170.02
IUPAC Name2-ethylbenzene-1,4-dithiol
SMILESCCc1cc(S)ccc1S
InChIInChI=1S/C8H10S2/c1-2-6-5-7(9)3-4-8(6)10/h3-5,9-10H,2H2,1H3
InChIKeyLITRIQKLFNRGRR-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbenzene-1,4-dithiol?
The IUPAC name of 2-ethylbenzene-1,4-dithiol (CID 67232753) is 2-ethylbenzene-1,4-dithiol.
What is the SMILES notation for 2-ethylbenzene-1,4-dithiol?
The canonical SMILES for 2-ethylbenzene-1,4-dithiol is CCc1cc(S)ccc1S.
What is the InChIKey of 2-ethylbenzene-1,4-dithiol?
The InChIKey is LITRIQKLFNRGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S2/c1-2-6-5-7(9)3-4-8(6)10/h3-5,9-10H,2H2,1H3.
What are the key properties of 2-ethylbenzene-1,4-dithiol?
2-ethylbenzene-1,4-dithiol has a molecular weight of 170.30 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbenzene-1,4-dithiol is sourced from PubChem (CID 67232753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).