[4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine

C13H26N2S — CID 83227600

IUPAC[4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine
SMILESCCC1CCC(C)N1C1(CN)CCSCC1
InChIInChI=1S/C13H26N2S/c1-3-12-5-4-11(2)15(12)13(10-14)6-8-16-9-7-13/h11-12H,3-10,14H2,1-2H3
InChIKeyOSFYEBFOZSSOAJ-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.47
Rot. Bonds3

About [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine

[4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine (PubChem CID 83227600) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine.

Molecular Properties

Compound Name[4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine
PubChem CID83227600
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name[4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine
SMILESCCC1CCC(C)N1C1(CN)CCSCC1
InChIInChI=1S/C13H26N2S/c1-3-12-5-4-11(2)15(12)13(10-14)6-8-16-9-7-13/h11-12H,3-10,14H2,1-2H3
InChIKeyOSFYEBFOZSSOAJ-UHFFFAOYSA-N
XLogP2.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine?
The IUPAC name of [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine (CID 83227600) is [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine.
What is the SMILES notation for [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine?
The canonical SMILES for [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine is CCC1CCC(C)N1C1(CN)CCSCC1.
What is the InChIKey of [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine?
The InChIKey is OSFYEBFOZSSOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-3-12-5-4-11(2)15(12)13(10-14)6-8-16-9-7-13/h11-12H,3-10,14H2,1-2H3.
What are the key properties of [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine?
[4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine has a molecular weight of 242.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-5-methylpyrrolidin-1-yl)thian-4-yl]methanamine is sourced from PubChem (CID 83227600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).