2-prop-2-ynylsulfanyl-1H-pyrrole

C7H7NS — CID 55288194

IUPAC2-prop-2-ynylsulfanyl-1H-pyrrole
SMILESC#CCSc1ccc[nH]1
InChIInChI=1S/C7H7NS/c1-2-6-9-7-4-3-5-8-7/h1,3-5,8H,6H2
InChIKeyUCKUEJYHJZLTIE-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.74
Rot. Bonds2

About 2-prop-2-ynylsulfanyl-1H-pyrrole

2-prop-2-ynylsulfanyl-1H-pyrrole (PubChem CID 55288194) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-1H-pyrrole.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-1H-pyrrole
PubChem CID55288194
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name2-prop-2-ynylsulfanyl-1H-pyrrole
SMILESC#CCSc1ccc[nH]1
InChIInChI=1S/C7H7NS/c1-2-6-9-7-4-3-5-8-7/h1,3-5,8H,6H2
InChIKeyUCKUEJYHJZLTIE-UHFFFAOYSA-N
XLogP1.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-1H-pyrrole?
The IUPAC name of 2-prop-2-ynylsulfanyl-1H-pyrrole (CID 55288194) is 2-prop-2-ynylsulfanyl-1H-pyrrole.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-1H-pyrrole?
The canonical SMILES for 2-prop-2-ynylsulfanyl-1H-pyrrole is C#CCSc1ccc[nH]1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-1H-pyrrole?
The InChIKey is UCKUEJYHJZLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-2-6-9-7-4-3-5-8-7/h1,3-5,8H,6H2.
What are the key properties of 2-prop-2-ynylsulfanyl-1H-pyrrole?
2-prop-2-ynylsulfanyl-1H-pyrrole has a molecular weight of 137.21 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-1H-pyrrole is sourced from PubChem (CID 55288194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).