[1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol

C13H25NS — CID 83223920

IUPAC[1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol
SMILESCCC1CCC(C)N1CC1(CS)CCC1
InChIInChI=1S/C13H25NS/c1-3-12-6-5-11(2)14(12)9-13(10-15)7-4-8-13/h11-12,15H,3-10H2,1-2H3
InChIKeyJXSHEKFNSSVWNO-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.35
Rot. Bonds4

About [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol

[1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol (PubChem CID 83223920) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol.

Molecular Properties

Compound Name[1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol
PubChem CID83223920
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name[1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol
SMILESCCC1CCC(C)N1CC1(CS)CCC1
InChIInChI=1S/C13H25NS/c1-3-12-6-5-11(2)14(12)9-13(10-15)7-4-8-13/h11-12,15H,3-10H2,1-2H3
InChIKeyJXSHEKFNSSVWNO-UHFFFAOYSA-N
XLogP3.35
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol?
The IUPAC name of [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol (CID 83223920) is [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol.
What is the SMILES notation for [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol?
The canonical SMILES for [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol is CCC1CCC(C)N1CC1(CS)CCC1.
What is the InChIKey of [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol?
The InChIKey is JXSHEKFNSSVWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-12-6-5-11(2)14(12)9-13(10-15)7-4-8-13/h11-12,15H,3-10H2,1-2H3.
What are the key properties of [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol?
[1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol has a molecular weight of 227.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]cyclobutyl]methanethiol is sourced from PubChem (CID 83223920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).