1-tert-butylsulfanylpyrrolidine

C8H17NS — CID 145103252

IUPAC1-tert-butylsulfanylpyrrolidine
SMILESCC(C)(C)SN1CCCC1
InChIInChI=1S/C8H17NS/c1-8(2,3)10-9-6-4-5-7-9/h4-7H2,1-3H3
InChIKeyCGPHYQXARIPVFV-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.53
Rot. Bonds1

About 1-tert-butylsulfanylpyrrolidine

1-tert-butylsulfanylpyrrolidine (PubChem CID 145103252) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-tert-butylsulfanylpyrrolidine.

Molecular Properties

Compound Name1-tert-butylsulfanylpyrrolidine
PubChem CID145103252
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-tert-butylsulfanylpyrrolidine
SMILESCC(C)(C)SN1CCCC1
InChIInChI=1S/C8H17NS/c1-8(2,3)10-9-6-4-5-7-9/h4-7H2,1-3H3
InChIKeyCGPHYQXARIPVFV-UHFFFAOYSA-N
XLogP2.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-tert-butylsulfanylbutan-1-amine
CID 3028251
2-Methyl-1-pyrrolidin-1-ylpropane-2-thiol
CID 15448994
Bis(dimethylamino)-pyrrolidin-1-ylsulfanium
CID 21557492
Methylidene-(2-methylpropyl)-pyrrolidin-1-yl-lambda4-sulfane
CID 58814888
1-Butylsulfanylpyrrolidine
CID 87497851
2,5,5-Trimethyl-1,2-thiazolidine
CID 89186839
1-Tert-butylsulfinylpyrrolidine
CID 123701742
2-(2-Methylbutyl)-1,2-thiazolidine
CID 138641290
1-Methylsulfanylpyrrolidine;propane
CID 142596983
Ethane;3-methyl-1-methylsulfanylpyrrolidine
CID 144625011
2-Methyl-4-pyrrolidin-1-ylbutane-2-thiol
CID 146572733
Tert-butyl-methylimino-oxo-pyrrolidin-1-yl-lambda6-sulfane
CID 169016731

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanylpyrrolidine?
The IUPAC name of 1-tert-butylsulfanylpyrrolidine (CID 145103252) is 1-tert-butylsulfanylpyrrolidine.
What is the SMILES notation for 1-tert-butylsulfanylpyrrolidine?
The canonical SMILES for 1-tert-butylsulfanylpyrrolidine is CC(C)(C)SN1CCCC1.
What is the InChIKey of 1-tert-butylsulfanylpyrrolidine?
The InChIKey is CGPHYQXARIPVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(2,3)10-9-6-4-5-7-9/h4-7H2,1-3H3.
What are the key properties of 1-tert-butylsulfanylpyrrolidine?
1-tert-butylsulfanylpyrrolidine has a molecular weight of 159.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanylpyrrolidine is sourced from PubChem (CID 145103252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).