2-prop-2-enylsulfanyl-1H-pyrrole

C7H9NS — CID 55287007

IUPAC2-prop-2-enylsulfanyl-1H-pyrrole
SMILESC=CCSc1ccc[nH]1
InChIInChI=1S/C7H9NS/c1-2-6-9-7-4-3-5-8-7/h2-5,8H,1,6H2
InChIKeyQBNUGSZAGRIXQX-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.29
Rot. Bonds3

About 2-prop-2-enylsulfanyl-1H-pyrrole

2-prop-2-enylsulfanyl-1H-pyrrole (PubChem CID 55287007) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-1H-pyrrole.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-1H-pyrrole
PubChem CID55287007
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name2-prop-2-enylsulfanyl-1H-pyrrole
SMILESC=CCSc1ccc[nH]1
InChIInChI=1S/C7H9NS/c1-2-6-9-7-4-3-5-8-7/h2-5,8H,1,6H2
InChIKeyQBNUGSZAGRIXQX-UHFFFAOYSA-N
XLogP2.29
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-1H-pyrrole?
The IUPAC name of 2-prop-2-enylsulfanyl-1H-pyrrole (CID 55287007) is 2-prop-2-enylsulfanyl-1H-pyrrole.
What is the SMILES notation for 2-prop-2-enylsulfanyl-1H-pyrrole?
The canonical SMILES for 2-prop-2-enylsulfanyl-1H-pyrrole is C=CCSc1ccc[nH]1.
What is the InChIKey of 2-prop-2-enylsulfanyl-1H-pyrrole?
The InChIKey is QBNUGSZAGRIXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-2-6-9-7-4-3-5-8-7/h2-5,8H,1,6H2.
What are the key properties of 2-prop-2-enylsulfanyl-1H-pyrrole?
2-prop-2-enylsulfanyl-1H-pyrrole has a molecular weight of 139.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-1H-pyrrole is sourced from PubChem (CID 55287007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).