3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen

C12H17NS — CID 162432340

IUPAC3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen
SMILESCC(C)(C)c1ccc(-c2cc[nH]c2)s1.[H][H]
InChIInChI=1S/C12H15NS.H2/c1-12(2,3)11-5-4-10(14-11)9-6-7-13-8-9;/h4-8,13H,1-3H3;1H
InChIKeyJMZXKGCOPWKNKM-UHFFFAOYSA-N
MW207.34 g/mol
LogP4.29
Rot. Bonds1

About 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen

3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen (PubChem CID 162432340) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen.

Molecular Properties

Compound Name3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen
PubChem CID162432340
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen
SMILESCC(C)(C)c1ccc(-c2cc[nH]c2)s1.[H][H]
InChIInChI=1S/C12H15NS.H2/c1-12(2,3)11-5-4-10(14-11)9-6-7-13-8-9;/h4-8,13H,1-3H3;1H
InChIKeyJMZXKGCOPWKNKM-UHFFFAOYSA-N
XLogP4.29
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen?
The IUPAC name of 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen (CID 162432340) is 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen.
What is the SMILES notation for 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen?
The canonical SMILES for 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen is CC(C)(C)c1ccc(-c2cc[nH]c2)s1.[H][H].
What is the InChIKey of 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen?
The InChIKey is JMZXKGCOPWKNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS.H2/c1-12(2,3)11-5-4-10(14-11)9-6-7-13-8-9;/h4-8,13H,1-3H3;1H.
What are the key properties of 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen?
3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen has a molecular weight of 207.34 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butylthiophen-2-yl)-1H-pyrrole;molecular hydrogen is sourced from PubChem (CID 162432340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).