(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone

C11H15NOS2 — CID 107032413

IUPAC(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(S)cs2)C1
InChIInChI=1S/C11H15NOS2/c1-11(2)3-4-12(7-11)10(13)9-5-8(14)6-15-9/h5-6,14H,3-4,7H2,1-2H3
InChIKeyQCNRDBYTPSROQE-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.91
Rot. Bonds1

About (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone

(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone (PubChem CID 107032413) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
PubChem CID107032413
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(S)cs2)C1
InChIInChI=1S/C11H15NOS2/c1-11(2)3-4-12(7-11)10(13)9-5-8(14)6-15-9/h5-6,14H,3-4,7H2,1-2H3
InChIKeyQCNRDBYTPSROQE-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107029877
(4-ethylpiperazin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107021585
4-(4-sulfanylthiophene-2-carbonyl)piperazine-2,6-dione
CID 107031711
(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 131140557
(3,3-dimethylpyrrolidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 79036702
(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107036453
(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107027846
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107034180
4-(4-sulfanylthiophene-2-carbonyl)piperazin-2-one
CID 107021528
1-benzothiophen-2-yl-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 69201847
(3R)-1-(4-methoxythiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124596105
8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone
CID 107031825

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone (CID 107032413) is (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone.
What is the SMILES notation for (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The canonical SMILES for (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone is CC1(C)CCN(C(=O)c2cc(S)cs2)C1.
What is the InChIKey of (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The InChIKey is QCNRDBYTPSROQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c1-11(2)3-4-12(7-11)10(13)9-5-8(14)6-15-9/h5-6,14H,3-4,7H2,1-2H3.
What are the key properties of (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone has a molecular weight of 241.38 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 107032413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).