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

C12H25NS — CID 58778374

IUPAC3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine
SMILESCSCC1CCN(C(C)C)C1C(C)C
InChIInChI=1S/C12H25NS/c1-9(2)12-11(8-14-5)6-7-13(12)10(3)4/h9-12H,6-8H2,1-5H3
InChIKeyXNGXIJVPYNFQJA-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.10
Rot. Bonds4

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

3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine (PubChem CID 58778374) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine
PubChem CID58778374
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine
SMILESCSCC1CCN(C(C)C)C1C(C)C
InChIInChI=1S/C12H25NS/c1-9(2)12-11(8-14-5)6-7-13(12)10(3)4/h9-12H,6-8H2,1-5H3
InChIKeyXNGXIJVPYNFQJA-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 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine?
The IUPAC name of 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine (CID 58778374) is 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine?
The canonical SMILES for 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine is CSCC1CCN(C(C)C)C1C(C)C.
What is the InChIKey of 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine?
The InChIKey is XNGXIJVPYNFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-9(2)12-11(8-14-5)6-7-13(12)10(3)4/h9-12H,6-8H2,1-5H3.
What are the key properties of 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine?
3-(methylsulfanylmethyl)-1,2-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 3-(methylsulfanylmethyl)-1,2-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 58778374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).