ethane;pyrrole-2-thione

C8H15NS — CID 123223243

IUPACethane;pyrrole-2-thione
SMILESCC.CC.S=C1C=CC=N1
InChIInChI=1S/C4H3NS.2C2H6/c6-4-2-1-3-5-4;2*1-2/h1-3H;2*1-2H3
InChIKeyHBSPQTBIEINPFN-UHFFFAOYSA-N
MW157.28 g/mol
LogP3.01
Rot. Bonds

About ethane;pyrrole-2-thione

ethane;pyrrole-2-thione (PubChem CID 123223243) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is ethane;pyrrole-2-thione.

Molecular Properties

Compound Nameethane;pyrrole-2-thione
PubChem CID123223243
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Nameethane;pyrrole-2-thione
SMILESCC.CC.S=C1C=CC=N1
InChIInChI=1S/C4H3NS.2C2H6/c6-4-2-1-3-5-4;2*1-2/h1-3H;2*1-2H3
InChIKeyHBSPQTBIEINPFN-UHFFFAOYSA-N
XLogP3.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Azolethione
CID 21714751
3-Methylpyrrole-2-thione
CID 54115246
ethane;2H-pyrrole
CID 54316325
(E)-N-[(E)-but-2-enyl]but-2-en-1-imine
CID 89368786
ethane;2H-pyrrole
CID 90885287
ethane;2H-pyrrole
CID 91196078
N-[(Z)-pent-2-enylidene]prop-2-enethioamide
CID 91333527
N-but-2-enylbut-2-en-1-imine
CID 123359579
Pyrrole-2-thione;hydrochloride
CID 141090647
propane;2H-pyrrole
CID 143497110
ethane;methanethione;(Z)-N-methylbut-2-en-1-imine
CID 144519315
methane;2H-pyrrole
CID 160790478

Frequently Asked Questions

What is the IUPAC name of ethane;pyrrole-2-thione?
The IUPAC name of ethane;pyrrole-2-thione (CID 123223243) is ethane;pyrrole-2-thione.
What is the SMILES notation for ethane;pyrrole-2-thione?
The canonical SMILES for ethane;pyrrole-2-thione is CC.CC.S=C1C=CC=N1.
What is the InChIKey of ethane;pyrrole-2-thione?
The InChIKey is HBSPQTBIEINPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NS.2C2H6/c6-4-2-1-3-5-4;2*1-2/h1-3H;2*1-2H3.
What are the key properties of ethane;pyrrole-2-thione?
ethane;pyrrole-2-thione has a molecular weight of 157.28 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyrrole-2-thione is sourced from PubChem (CID 123223243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).