1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone

C12H17NO2S2 — CID 112627208

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone
SMILESCC(O)C1CCN(C(=O)CSc2cccs2)C1
InChIInChI=1S/C12H17NO2S2/c1-9(14)10-4-5-13(7-10)11(15)8-17-12-3-2-6-16-12/h2-3,6,9-10,14H,4-5,7-8H2,1H3
InChIKeyOTHOKZJNAMGCHG-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.07
Rot. Bonds4

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone (PubChem CID 112627208) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone
PubChem CID112627208
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone
SMILESCC(O)C1CCN(C(=O)CSc2cccs2)C1
InChIInChI=1S/C12H17NO2S2/c1-9(14)10-4-5-13(7-10)11(15)8-17-12-3-2-6-16-12/h2-3,6,9-10,14H,4-5,7-8H2,1H3
InChIKeyOTHOKZJNAMGCHG-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681177
1-(4-hydroxypiperidin-1-yl)-2-thiophen-2-ylsulfanylethanone
CID 43427796
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 62372000
2-[1-(2-thiophen-2-ylsulfanylacetyl)piperidin-4-yl]acetic acid
CID 78980678
methyl 4-(2-thiophen-2-ylsulfanylacetyl)morpholine-2-carboxylate
CID 78926910
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 115966127
4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid
CID 63125405
2-(2-aminophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112623814
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123
(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286
2-methyl-1-(2-thiophen-2-ylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 79364296
3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
CID 115966381

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone (CID 112627208) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone is CC(O)C1CCN(C(=O)CSc2cccs2)C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone?
The InChIKey is OTHOKZJNAMGCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-9(14)10-4-5-13(7-10)11(15)8-17-12-3-2-6-16-12/h2-3,6,9-10,14H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone has a molecular weight of 271.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone is sourced from PubChem (CID 112627208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).