2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine

C12H25NS — CID 58778428

IUPAC2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine
SMILESCSCC1C(C(C)C)CCN1C(C)C
InChIInChI=1S/C12H25NS/c1-9(2)11-6-7-13(10(3)4)12(11)8-14-5/h9-12H,6-8H2,1-5H3
InChIKeyHXIMCSDKNVCLCG-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.10
Rot. Bonds4

About 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine

2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine (PubChem CID 58778428) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine
PubChem CID58778428
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine
SMILESCSCC1C(C(C)C)CCN1C(C)C
InChIInChI=1S/C12H25NS/c1-9(2)11-6-7-13(10(3)4)12(11)8-14-5/h9-12H,6-8H2,1-5H3
InChIKeyHXIMCSDKNVCLCG-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine?
The IUPAC name of 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine (CID 58778428) is 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine?
The canonical SMILES for 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine is CSCC1C(C(C)C)CCN1C(C)C.
What is the InChIKey of 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine?
The InChIKey is HXIMCSDKNVCLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-9(2)11-6-7-13(10(3)4)12(11)8-14-5/h9-12H,6-8H2,1-5H3.
What are the key properties of 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine?
2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine has a molecular weight of 215.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 58778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).