[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone

C11H15NO2S2 — CID 107034180

IUPAC[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
SMILESCC(O)C1CCN(C(=O)c2cc(S)cs2)C1
InChIInChI=1S/C11H15NO2S2/c1-7(13)8-2-3-12(5-8)11(14)10-4-9(15)6-16-10/h4,6-8,13,15H,2-3,5H2,1H3
InChIKeyLWYCTUIEXOKTTD-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.88
Rot. Bonds2

About [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone

[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone (PubChem CID 107034180) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
PubChem CID107034180
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
SMILESCC(O)C1CCN(C(=O)c2cc(S)cs2)C1
InChIInChI=1S/C11H15NO2S2/c1-7(13)8-2-3-12(5-8)11(14)10-4-9(15)6-16-10/h4,6-8,13,15H,2-3,5H2,1H3
InChIKeyLWYCTUIEXOKTTD-UHFFFAOYSA-N
XLogP1.88
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107036453
(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107027846
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 103720299
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 131140557
(5-ethylthiophen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627456
(4-ethylpiperazin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107021585
8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone
CID 107031825
(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 115966682
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115966301
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 112627391
(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034178

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone?
The IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone (CID 107034180) is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone.
What is the SMILES notation for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone?
The canonical SMILES for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone is CC(O)C1CCN(C(=O)c2cc(S)cs2)C1.
What is the InChIKey of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone?
The InChIKey is LWYCTUIEXOKTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-7(13)8-2-3-12(5-8)11(14)10-4-9(15)6-16-10/h4,6-8,13,15H,2-3,5H2,1H3.
What are the key properties of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone?
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone has a molecular weight of 257.38 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 107034180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).