1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one

C10H19NO2S — CID 168709296

IUPAC1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCCCCCO
InChIInChI=1S/C10H19NO2S/c12-6-4-2-1-3-5-11-8-9(14)7-10(11)13/h9,12,14H,1-8H2
InChIKeyYUIHHKYRTFMWGK-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.07
Rot. Bonds6

About 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one

1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709296) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709296
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCCCCCO
InChIInChI=1S/C10H19NO2S/c12-6-4-2-1-3-5-11-8-9(14)7-10(11)13/h9,12,14H,1-8H2
InChIKeyYUIHHKYRTFMWGK-UHFFFAOYSA-N
XLogP1.07
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
CID 168709291
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709349
4-ethenyl-1-(6-hydroxyhexyl)pyrrolidin-2-one
CID 168685210
1-[3-(diethylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708199
1-[3-(octylamino)propyl]-4-sulfanylpyrrolidin-2-one
CID 168708160
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
4-methyl-1-(9-sulfanylnonyl)pyrrolidin-2-one
CID 105344613
6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168663010
1-(3-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
CID 115773389

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one (CID 168709296) is 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1CCCCCCO.
What is the InChIKey of 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is YUIHHKYRTFMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c12-6-4-2-1-3-5-11-8-9(14)7-10(11)13/h9,12,14H,1-8H2.
What are the key properties of 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one?
1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 217.33 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).