2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide

C8H16N2O3S2 — CID 114797660

IUPAC2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide
SMILESNC(=S)CS(=O)(=O)N1CCC(CCO)C1
InChIInChI=1S/C8H16N2O3S2/c9-8(14)6-15(12,13)10-3-1-7(5-10)2-4-11/h7,11H,1-6H2,(H2,9,14)
InChIKeyCYFUHOGKXCFOOY-UHFFFAOYSA-N
MW252.36 g/mol
LogP-0.69
Rot. Bonds5

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

2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide (PubChem CID 114797660) has the molecular formula C8H16N2O3S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide
PubChem CID114797660
Molecular FormulaC8H16N2O3S2
Molecular Weight252.36 g/mol
Exact Mass252.06
IUPAC Name2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide
SMILESNC(=S)CS(=O)(=O)N1CCC(CCO)C1
InChIInChI=1S/C8H16N2O3S2/c9-8(14)6-15(12,13)10-3-1-7(5-10)2-4-11/h7,11H,1-6H2,(H2,9,14)
InChIKeyCYFUHOGKXCFOOY-UHFFFAOYSA-N
XLogP-0.69
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)pyrrolidine-1-sulfonamide
CID 115690733
2-[1-(2-chloroethylsulfonyl)pyrrolidin-3-yl]ethanol
CID 107652578
2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol
CID 114797376
2-(1-tert-butylsulfonylpyrrolidin-3-yl)ethanol
CID 114799312
2-[1-(2-aminoethylsulfonyl)piperidin-3-yl]ethanol
CID 107227327
2-[1-[2-(ethylamino)ethylsulfonyl]pyrrolidin-3-yl]ethanol
CID 114798317
N-cyclopropyl-3-(2-hydroxyethyl)pyrrolidine-1-sulfonamide
CID 114386511
2-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]pyrrolidin-3-yl]ethanol
CID 114798318
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 107227408
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 114797288
2-[1-[4-(aminomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 114797364
3-(2-hydroxyethyl)-N,N-dipropylpyrrolidine-1-sulfonamide
CID 115744998

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide?
The IUPAC name of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide (CID 114797660) is 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide?
The canonical SMILES for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide is NC(=S)CS(=O)(=O)N1CCC(CCO)C1.
What is the InChIKey of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide?
The InChIKey is CYFUHOGKXCFOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S2/c9-8(14)6-15(12,13)10-3-1-7(5-10)2-4-11/h7,11H,1-6H2,(H2,9,14).
What are the key properties of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide?
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide has a molecular weight of 252.36 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylethanethioamide is sourced from PubChem (CID 114797660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).