azanium pentanethioate

C5H13NOS — CID 141017525

IUPACazanium pentanethioate
SMILESCCCCC(=O)[S-].[NH4+]
InChIInChI=1S/C5H10OS.H3N/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);1H3
InChIKeyJGXOXYPTJDZUJQ-UHFFFAOYSA-N
MW135.23 g/mol
LogP1.63
Rot. Bonds3

About azanium pentanethioate

azanium pentanethioate (PubChem CID 141017525) has the molecular formula C5H13NOS and a molecular weight of 135.23 g/mol. Its IUPAC name is azanium pentanethioate.

Molecular Properties

Compound Nameazanium pentanethioate
PubChem CID141017525
Molecular FormulaC5H13NOS
Molecular Weight135.23 g/mol
Exact Mass135.07
IUPAC Nameazanium pentanethioate
SMILESCCCCC(=O)[S-].[NH4+]
InChIInChI=1S/C5H10OS.H3N/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);1H3
InChIKeyJGXOXYPTJDZUJQ-UHFFFAOYSA-N
XLogP1.63
TPSA53.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

sodium decanethioate
CID 87364523
potassium octanethioate
CID 146161964
azanium tris(pentanoate)
CID 21124108
2-methylheptan-3-one;hydrate
CID 176897102
CID 159436476
CID 159436476
lanthanum;pentanoic acid
CID 88604988
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531
pentanoic acid;stannane
CID 173249748
tris(8-methylnonanethioate);octyltin(3+)
CID 160873202
tridecane-4,9-dione
CID 166698782
icosane;pentanoic acid
CID 159151393

Frequently Asked Questions

What is the IUPAC name of azanium pentanethioate?
The IUPAC name of azanium pentanethioate (CID 141017525) is azanium pentanethioate.
What is the SMILES notation for azanium pentanethioate?
The canonical SMILES for azanium pentanethioate is CCCCC(=O)[S-].[NH4+].
What is the InChIKey of azanium pentanethioate?
The InChIKey is JGXOXYPTJDZUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS.H3N/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);1H3.
What are the key properties of azanium pentanethioate?
azanium pentanethioate has a molecular weight of 135.23 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium pentanethioate is sourced from PubChem (CID 141017525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).