sodium decanethioate

C10H19NaOS — CID 87364523

IUPACsodium decanethioate
SMILESCCCCCCCCCC(=O)[S-].[Na+]
InChIInChI=1S/C10H20OS.Na/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyADIRXJSWUSBICR-UHFFFAOYSA-M
MW210.32 g/mol
LogP0.20
Rot. Bonds8

About sodium decanethioate

sodium decanethioate (PubChem CID 87364523) has the molecular formula C10H19NaOS and a molecular weight of 210.32 g/mol. Its IUPAC name is sodium decanethioate.

Molecular Properties

Compound Namesodium decanethioate
PubChem CID87364523
Molecular FormulaC10H19NaOS
Molecular Weight210.32 g/mol
Exact Mass210.11
IUPAC Namesodium decanethioate
SMILESCCCCCCCCCC(=O)[S-].[Na+]
InChIInChI=1S/C10H20OS.Na/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyADIRXJSWUSBICR-UHFFFAOYSA-M
XLogP0.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium octanethioate
CID 146161964
azanium pentanethioate
CID 141017525
trisodium;octadecanoate;carbonate
CID 162024794
octadecanoyl(oxo)sulfanium
CID 174556315
tris(8-methylnonanethioate);octyltin(3+)
CID 160873202
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosane-7,19-dione
CID 139254510
nonatriacontane-16,17-dione
CID 175447711
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342
octadecane-9,10-dione
CID 10902085

Frequently Asked Questions

What is the IUPAC name of sodium decanethioate?
The IUPAC name of sodium decanethioate (CID 87364523) is sodium decanethioate.
What is the SMILES notation for sodium decanethioate?
The canonical SMILES for sodium decanethioate is CCCCCCCCCC(=O)[S-].[Na+].
What is the InChIKey of sodium decanethioate?
The InChIKey is ADIRXJSWUSBICR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20OS.Na/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium decanethioate?
sodium decanethioate has a molecular weight of 210.32 g/mol, XLogP of 0.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium decanethioate is sourced from PubChem (CID 87364523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).