3-(tert-butylsulfanylmethyl)pyrrolidine

C9H19NS — CID 62371966

IUPAC3-(tert-butylsulfanylmethyl)pyrrolidine
SMILESCC(C)(C)SCC1CCNC1
InChIInChI=1S/C9H19NS/c1-9(2,3)11-7-8-4-5-10-6-8/h8,10H,4-7H2,1-3H3
InChIKeyMBJROGDOOMJQJO-UHFFFAOYSA-N
MW173.33 g/mol
LogP2.13
Rot. Bonds2

About 3-(tert-butylsulfanylmethyl)pyrrolidine

3-(tert-butylsulfanylmethyl)pyrrolidine (PubChem CID 62371966) has the molecular formula C9H19NS and a molecular weight of 173.33 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)pyrrolidine
PubChem CID62371966
Molecular FormulaC9H19NS
Molecular Weight173.33 g/mol
Exact Mass173.12
IUPAC Name3-(tert-butylsulfanylmethyl)pyrrolidine
SMILESCC(C)(C)SCC1CCNC1
InChIInChI=1S/C9H19NS/c1-9(2,3)11-7-8-4-5-10-6-8/h8,10H,4-7H2,1-3H3
InChIKeyMBJROGDOOMJQJO-UHFFFAOYSA-N
XLogP2.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(methylsulfanylmethyl)pyrrolidine
CID 90143250
3-(cyclopropylsulfanylmethyl)pyrrolidine
CID 84650659
(3S)-3-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 94408814
3-(4,4-dimethylpentyl)pyrrolidine
CID 59630397
(3R)-3-[2-[(3R)-pyrrolidin-3-yl]ethyl]pyrrolidine
CID 129415517
3-(2,2-dimethylpropylsulfanylmethyl)piperidine
CID 115070779
ethane;3-ethylpyrrolidine
CID 143803201
3-(tert-butylsulfinylmethyl)pyrrolidine
CID 84662314
3-(2-fluoro-2-methylbutyl)pyrrolidine
CID 105431306
2,3,3-trifluoro-2-methyl-4-pyrrolidin-3-ylbutan-1-amine
CID 143374848
O-(2-methyl-1-pyrrolidin-3-ylpropan-2-yl)hydroxylamine
CID 117104669
ethane;pyrrolidin-3-ylmethanamine
CID 142426131

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)pyrrolidine?
The IUPAC name of 3-(tert-butylsulfanylmethyl)pyrrolidine (CID 62371966) is 3-(tert-butylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)pyrrolidine is CC(C)(C)SCC1CCNC1.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)pyrrolidine?
The InChIKey is MBJROGDOOMJQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-9(2,3)11-7-8-4-5-10-6-8/h8,10H,4-7H2,1-3H3.
What are the key properties of 3-(tert-butylsulfanylmethyl)pyrrolidine?
3-(tert-butylsulfanylmethyl)pyrrolidine has a molecular weight of 173.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 62371966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).