1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one

C9H17NO2S — CID 146330782

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
SMILESO=C(CCCS)N1CCCC1CO
InChIInChI=1S/C9H17NO2S/c11-7-8-3-1-5-10(8)9(12)4-2-6-13/h8,11,13H,1-7H2
InChIKeyCCWUVESTGGMHJG-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.68
Rot. Bonds4

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one (PubChem CID 146330782) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
PubChem CID146330782
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
SMILESO=C(CCCS)N1CCCC1CO
InChIInChI=1S/C9H17NO2S/c11-7-8-3-1-5-10(8)9(12)4-2-6-13/h8,11,13H,1-7H2
InChIKeyCCWUVESTGGMHJG-UHFFFAOYSA-N
XLogP0.68
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.68
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

4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 61409599
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
1-[2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
CID 145330653
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one (CID 146330782) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one is O=C(CCCS)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one?
The InChIKey is CCWUVESTGGMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c11-7-8-3-1-5-10(8)9(12)4-2-6-13/h8,11,13H,1-7H2.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one has a molecular weight of 203.31 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one is sourced from PubChem (CID 146330782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).