5-tert-butyl-2-methylsulfanyl-3H-pyrrole

C9H15NS — CID 157084402

IUPAC5-tert-butyl-2-methylsulfanyl-3H-pyrrole
SMILESCSC1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C9H15NS/c1-9(2,3)7-5-6-8(10-7)11-4/h5H,6H2,1-4H3
InChIKeyOAHMLXRQNCOMMQ-UHFFFAOYSA-N
MW169.29 g/mol
LogP3.08
Rot. Bonds

About 5-tert-butyl-2-methylsulfanyl-3H-pyrrole

5-tert-butyl-2-methylsulfanyl-3H-pyrrole (PubChem CID 157084402) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 5-tert-butyl-2-methylsulfanyl-3H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-methylsulfanyl-3H-pyrrole
PubChem CID157084402
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name5-tert-butyl-2-methylsulfanyl-3H-pyrrole
SMILESCSC1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C9H15NS/c1-9(2,3)7-5-6-8(10-7)11-4/h5H,6H2,1-4H3
InChIKeyOAHMLXRQNCOMMQ-UHFFFAOYSA-N
XLogP3.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
CID 58263466
5-tert-butyl-2-[(E)-2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
CID 58263591
5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole
CID 58263926
5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-3H-pyrrole
CID 76749600
5-tert-butyl-2-methylsulfinyl-3H-pyrrole
CID 157084403
5-tert-butyl-2-methylsulfonyl-3H-pyrrole
CID 157084404
2-methylsulfanyl-5-propan-2-yl-3H-pyrrole
CID 157191115
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-lambda6-sulfane
CID 157272708
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-lambda4-sulfane
CID 157541506
methyl-methylidene-(5-methyl-3H-pyrrol-2-yl)-lambda4-sulfane
CID 158304487
methyl N-[(E)-pent-2-en-2-yl]butanimidothioate
CID 168972526

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylsulfanyl-3H-pyrrole?
The IUPAC name of 5-tert-butyl-2-methylsulfanyl-3H-pyrrole (CID 157084402) is 5-tert-butyl-2-methylsulfanyl-3H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2-methylsulfanyl-3H-pyrrole?
The canonical SMILES for 5-tert-butyl-2-methylsulfanyl-3H-pyrrole is CSC1=NC(C(C)(C)C)=CC1.
What is the InChIKey of 5-tert-butyl-2-methylsulfanyl-3H-pyrrole?
The InChIKey is OAHMLXRQNCOMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-9(2,3)7-5-6-8(10-7)11-4/h5H,6H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methylsulfanyl-3H-pyrrole?
5-tert-butyl-2-methylsulfanyl-3H-pyrrole has a molecular weight of 169.29 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylsulfanyl-3H-pyrrole is sourced from PubChem (CID 157084402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).