2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide

C10H18N2O3S — CID 79028766

IUPAC2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
SMILESNC(=O)CSCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C10H18N2O3S/c11-9(14)7-16-5-3-10(15)12-4-1-2-8(12)6-13/h8,13H,1-7H2,(H2,11,14)/t8-/m0/s1
InChIKeyKLMJFIKCQCBXCK-QMMMGPOBSA-N
MW246.33 g/mol
LogP-0.42
Rot. Bonds6

About 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide

2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide (PubChem CID 79028766) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
PubChem CID79028766
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
SMILESNC(=O)CSCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C10H18N2O3S/c11-9(14)7-16-5-3-10(15)12-4-1-2-8(12)6-13/h8,13H,1-7H2,(H2,11,14)/t8-/m0/s1
InChIKeyKLMJFIKCQCBXCK-QMMMGPOBSA-N
XLogP-0.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide
CID 116636433
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
CID 145330653
1-[2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
iodo (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70822306

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide?
The IUPAC name of 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide (CID 79028766) is 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide.
What is the SMILES notation for 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide?
The canonical SMILES for 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide is NC(=O)CSCCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide?
The InChIKey is KLMJFIKCQCBXCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O3S/c11-9(14)7-16-5-3-10(15)12-4-1-2-8(12)6-13/h8,13H,1-7H2,(H2,11,14)/t8-/m0/s1.
What are the key properties of 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide?
2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide has a molecular weight of 246.33 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide is sourced from PubChem (CID 79028766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).