(3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone

C13H19NOS2 — CID 71805938

IUPAC(3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone
SMILESCC(C)(C)SC1CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C13H19NOS2/c1-13(2,3)17-11-4-6-14(8-11)12(15)10-5-7-16-9-10/h5,7,9,11H,4,6,8H2,1-3H3
InChIKeyPMDXVNNNQKQCQJ-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.49
Rot. Bonds2

About (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone

(3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone (PubChem CID 71805938) has the molecular formula C13H19NOS2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone
PubChem CID71805938
Molecular FormulaC13H19NOS2
Molecular Weight269.43 g/mol
Exact Mass269.09
IUPAC Name(3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone
SMILESCC(C)(C)SC1CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C13H19NOS2/c1-13(2,3)17-11-4-6-14(8-11)12(15)10-5-7-16-9-10/h5,7,9,11H,4,6,8H2,1-3H3
InChIKeyPMDXVNNNQKQCQJ-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N~1~-methyl-N~1~-(3-thienylmethyl)acetamide
CID 39966815
(3-((Dimethylamino)methyl)-1,4-thiazepan-4-yl)(thiophen-3-yl)methanone
CID 71801733
N-((3-methoxytetrahydrothiophen-3-yl)methyl)thiophene-3-carboxamide
CID 71804815
(2-Propan-2-ylthiomorpholin-4-yl)-thiophen-3-ylmethanone
CID 72118345
1-(1-(Thiophene-3-carbonyl)azetidin-3-yl)pyrrolidine-2,5-dione
CID 86265311
(1-Ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone
CID 97493554
(3aR,6aR)-5-ethyl-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507472
(1-Ethyl-1,7-diazaspiro[3.4]octan-7-yl)-thiophen-3-ylmethanone
CID 118742675
((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)(thiophen-3-yl)methanone
CID 86264443
Pyrrolidin-1-yl(thiophen-3-yl)methanone
CID 12926531
N,2,2-Trimethyl-N-[(thiophen-3-YL)methyl]propanamide
CID 39966816
N~1~-methyl-N~1~-(3-thienylmethyl)propanamide
CID 39966818

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone?
The IUPAC name of (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone (CID 71805938) is (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone is CC(C)(C)SC1CCN(C(=O)c2ccsc2)C1.
What is the InChIKey of (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone?
The InChIKey is PMDXVNNNQKQCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-13(2,3)17-11-4-6-14(8-11)12(15)10-5-7-16-9-10/h5,7,9,11H,4,6,8H2,1-3H3.
What are the key properties of (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone?
(3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone has a molecular weight of 269.43 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylsulfanylpyrrolidin-1-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 71805938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).