azane;2-hydroxypentanethioic S-acid

C5H13NO2S — CID 173047921

IUPACazane;2-hydroxypentanethioic S-acid
SMILESCCCC(O)C(=O)S.N
InChIInChI=1S/C5H10O2S.H3N/c1-2-3-4(6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);1H3
InChIKeyXOLXLUGLZJFTDJ-UHFFFAOYSA-N
MW151.23 g/mol
LogP0.77
Rot. Bonds3

About azane;2-hydroxypentanethioic S-acid

azane;2-hydroxypentanethioic S-acid (PubChem CID 173047921) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is azane;2-hydroxypentanethioic S-acid.

Molecular Properties

Compound Nameazane;2-hydroxypentanethioic S-acid
PubChem CID173047921
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC Nameazane;2-hydroxypentanethioic S-acid
SMILESCCCC(O)C(=O)S.N
InChIInChI=1S/C5H10O2S.H3N/c1-2-3-4(6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);1H3
InChIKeyXOLXLUGLZJFTDJ-UHFFFAOYSA-N
XLogP0.77
TPSA72.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxypentanethioic S-acid
CID 87513804
(2R)-2-hydroxybutanethioic S-acid
CID 87799319
3-hydroxyhexan-2-one
CID 15525237
3-hydroxy-2-oxohexanoic acid
CID 15110558
2-ethylpentanethioic S-acid
CID 18377889
4-hydroxy-2,2-dimethylheptan-3-one
CID 103453766
methyl 2-hydroxypentanoate
CID 543619
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
1-hydroxybutoxymethanethioic S-acid
CID 156637313
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
(6-hydroxy-5-oxononan-4-yl) acetate
CID 14791587
(2R)-pentan-2-ol
CID 7014876

Frequently Asked Questions

What is the IUPAC name of azane;2-hydroxypentanethioic S-acid?
The IUPAC name of azane;2-hydroxypentanethioic S-acid (CID 173047921) is azane;2-hydroxypentanethioic S-acid.
What is the SMILES notation for azane;2-hydroxypentanethioic S-acid?
The canonical SMILES for azane;2-hydroxypentanethioic S-acid is CCCC(O)C(=O)S.N.
What is the InChIKey of azane;2-hydroxypentanethioic S-acid?
The InChIKey is XOLXLUGLZJFTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S.H3N/c1-2-3-4(6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);1H3.
What are the key properties of azane;2-hydroxypentanethioic S-acid?
azane;2-hydroxypentanethioic S-acid has a molecular weight of 151.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-hydroxypentanethioic S-acid is sourced from PubChem (CID 173047921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).