1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone

C7H13NO2S — CID 112629401

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone
SMILESO=C(CS)N1CCC(CO)C1
InChIInChI=1S/C7H13NO2S/c9-4-6-1-2-8(3-6)7(10)5-11/h6,9,11H,1-5H2
InChIKeyKMMZGMQVUSBPQS-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.24
Rot. Bonds2

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone (PubChem CID 112629401) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone
PubChem CID112629401
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone
SMILESO=C(CS)N1CCC(CO)C1
InChIInChI=1S/C7H13NO2S/c9-4-6-1-2-8(3-6)7(10)5-11/h6,9,11H,1-5H2
InChIKeyKMMZGMQVUSBPQS-UHFFFAOYSA-N
XLogP-0.24
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(Hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 54254900
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 58905457
1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 94407512
[1-(2-Sulfanylethyl)pyrrolidin-3-yl]methanol
CID 112629441
2-Butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62349441
2-Tert-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62349443
1-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 62349450
1-[3-(Hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 62349583
1-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone
CID 62372012
2-[2-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
CID 62372368
1-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfanylethanone
CID 62372545
1-[3-(Methoxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone
CID 65628848

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone (CID 112629401) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone is O=C(CS)N1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone?
The InChIKey is KMMZGMQVUSBPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-4-6-1-2-8(3-6)7(10)5-11/h6,9,11H,1-5H2.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone has a molecular weight of 175.25 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylethanone is sourced from PubChem (CID 112629401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).