acenaphthylene-5-thiol

C12H8S — CID 22590265

IUPACacenaphthylene-5-thiol
SMILESSc1ccc2c3c(cccc13)C=C2
InChIInChI=1S/C12H8S/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-7,13H
InChIKeyJNOPALMOIOHKIT-UHFFFAOYSA-N
MW184.26 g/mol
LogP3.61
Rot. Bonds

About acenaphthylene-5-thiol

acenaphthylene-5-thiol (PubChem CID 22590265) has the molecular formula C12H8S and a molecular weight of 184.26 g/mol. Its IUPAC name is acenaphthylene-5-thiol.

Molecular Properties

Compound Nameacenaphthylene-5-thiol
PubChem CID22590265
Molecular FormulaC12H8S
Molecular Weight184.26 g/mol
Exact Mass184.03
IUPAC Nameacenaphthylene-5-thiol
SMILESSc1ccc2c3c(cccc13)C=C2
InChIInChI=1S/C12H8S/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-7,13H
InChIKeyJNOPALMOIOHKIT-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 acenaphthylene-5-thiol?
The IUPAC name of acenaphthylene-5-thiol (CID 22590265) is acenaphthylene-5-thiol.
What is the SMILES notation for acenaphthylene-5-thiol?
The canonical SMILES for acenaphthylene-5-thiol is Sc1ccc2c3c(cccc13)C=C2.
What is the InChIKey of acenaphthylene-5-thiol?
The InChIKey is JNOPALMOIOHKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-7,13H.
What are the key properties of acenaphthylene-5-thiol?
acenaphthylene-5-thiol has a molecular weight of 184.26 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene-5-thiol is sourced from PubChem (CID 22590265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).