1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol

C13H27NOS — CID 129167683

IUPAC1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol
SMILESCC(C)(C)CSC1CC(O)N(C(C)(C)C)C1
InChIInChI=1S/C13H27NOS/c1-12(2,3)9-16-10-7-11(15)14(8-10)13(4,5)6/h10-11,15H,7-9H2,1-6H3
InChIKeyMPEUNHHFWYKFIL-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.96
Rot. Bonds2

About 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol

1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol (PubChem CID 129167683) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol.

Molecular Properties

Compound Name1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol
PubChem CID129167683
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol
SMILESCC(C)(C)CSC1CC(O)N(C(C)(C)C)C1
InChIInChI=1S/C13H27NOS/c1-12(2,3)9-16-10-7-11(15)14(8-10)13(4,5)6/h10-11,15H,7-9H2,1-6H3
InChIKeyMPEUNHHFWYKFIL-UHFFFAOYSA-N
XLogP2.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol?
The IUPAC name of 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol (CID 129167683) is 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol.
What is the SMILES notation for 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol?
The canonical SMILES for 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol is CC(C)(C)CSC1CC(O)N(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol?
The InChIKey is MPEUNHHFWYKFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-12(2,3)9-16-10-7-11(15)14(8-10)13(4,5)6/h10-11,15H,7-9H2,1-6H3.
What are the key properties of 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol?
1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol has a molecular weight of 245.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol is sourced from PubChem (CID 129167683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).