5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole

C15H27NS — CID 58263926

IUPAC5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole
SMILESCC(C)(C)CSCCC1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C15H27NS/c1-14(2,3)11-17-10-9-12-7-8-13(16-12)15(4,5)6/h8H,7,9-11H2,1-6H3
InChIKeyREUPFFZNBCLUAK-UHFFFAOYSA-N
MW253.45 g/mol
LogP4.93
Rot. Bonds4

About 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole

5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole (PubChem CID 58263926) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole
PubChem CID58263926
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole
SMILESCC(C)(C)CSCCC1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C15H27NS/c1-14(2,3)11-17-10-9-12-7-8-13(16-12)15(4,5)6/h8H,7,9-11H2,1-6H3
InChIKeyREUPFFZNBCLUAK-UHFFFAOYSA-N
XLogP4.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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)ethenyl]-3H-pyrrole
CID 76749600
4-methyl-5-[(1Z,3E)-2-methylpenta-1,3-dienyl]-2-(prop-1-en-2-ylsulfanylmethyl)-3H-pyrrole
CID 166788724
5-tert-butyl-2-methylsulfanyl-3H-pyrrole
CID 157084402
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-lambda4-sulfane
CID 157541506

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole?
The IUPAC name of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole (CID 58263926) is 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole?
The canonical SMILES for 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole is CC(C)(C)CSCCC1=NC(C(C)(C)C)=CC1.
What is the InChIKey of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole?
The InChIKey is REUPFFZNBCLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-14(2,3)11-17-10-9-12-7-8-13(16-12)15(4,5)6/h8H,7,9-11H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole?
5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole has a molecular weight of 253.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-3H-pyrrole is sourced from PubChem (CID 58263926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).