2-butylsulfanyl-1H-pyrrole

C8H13NS — CID 12674761

IUPAC2-butylsulfanyl-1H-pyrrole
SMILESCCCCSc1ccc[nH]1
InChIInChI=1S/C8H13NS/c1-2-3-7-10-8-5-4-6-9-8/h4-6,9H,2-3,7H2,1H3
InChIKeySPAGBMPUXGPEOP-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.91
Rot. Bonds4

About 2-butylsulfanyl-1H-pyrrole

2-butylsulfanyl-1H-pyrrole (PubChem CID 12674761) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-butylsulfanyl-1H-pyrrole.

Molecular Properties

Compound Name2-butylsulfanyl-1H-pyrrole
PubChem CID12674761
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-butylsulfanyl-1H-pyrrole
SMILESCCCCSc1ccc[nH]1
InChIInChI=1S/C8H13NS/c1-2-3-7-10-8-5-4-6-9-8/h4-6,9H,2-3,7H2,1H3
InChIKeySPAGBMPUXGPEOP-UHFFFAOYSA-N
XLogP2.91
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1H-pyrrole?
The IUPAC name of 2-butylsulfanyl-1H-pyrrole (CID 12674761) is 2-butylsulfanyl-1H-pyrrole.
What is the SMILES notation for 2-butylsulfanyl-1H-pyrrole?
The canonical SMILES for 2-butylsulfanyl-1H-pyrrole is CCCCSc1ccc[nH]1.
What is the InChIKey of 2-butylsulfanyl-1H-pyrrole?
The InChIKey is SPAGBMPUXGPEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-3-7-10-8-5-4-6-9-8/h4-6,9H,2-3,7H2,1H3.
What are the key properties of 2-butylsulfanyl-1H-pyrrole?
2-butylsulfanyl-1H-pyrrole has a molecular weight of 155.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1H-pyrrole is sourced from PubChem (CID 12674761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).