sodium dodecane-2-thiolate

C12H25NaS — CID 23677262

IUPACsodium dodecane-2-thiolate
SMILESCCCCCCCCCCC(C)[S-].[Na+]
InChIInChI=1S/C12H26S.Na/c1-3-4-5-6-7-8-9-10-11-12(2)13;/h12-13H,3-11H2,1-2H3;/q;+1/p-1
InChIKeyDHQXDCDFVNLVHO-UHFFFAOYSA-M
MW224.39 g/mol
LogP1.46
Rot. Bonds9

About sodium dodecane-2-thiolate

sodium dodecane-2-thiolate (PubChem CID 23677262) has the molecular formula C12H25NaS and a molecular weight of 224.39 g/mol. Its IUPAC name is sodium dodecane-2-thiolate.

Molecular Properties

Compound Namesodium dodecane-2-thiolate
PubChem CID23677262
Molecular FormulaC12H25NaS
Molecular Weight224.39 g/mol
Exact Mass224.16
IUPAC Namesodium dodecane-2-thiolate
SMILESCCCCCCCCCCC(C)[S-].[Na+]
InChIInChI=1S/C12H26S.Na/c1-3-4-5-6-7-8-9-10-11-12(2)13;/h12-13H,3-11H2,1-2H3;/q;+1/p-1
InChIKeyDHQXDCDFVNLVHO-UHFFFAOYSA-M
XLogP1.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodooctadecane
CID 138596673
(9R)-9-methylicosane
CID 170848391
7,17-dimethylpentacosane
CID 56936202
11,12-dimethyltricosane
CID 173430605
6-methyloctacosane
CID 22223942
6-methylheptacosane
CID 22223776
2-methylpentaoctacontane
CID 90745672
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
15-methylhexatriacontane
CID 86002594
2-methyldecane
CID 23415
10,16-dimethyldotriacontane
CID 91748795

Frequently Asked Questions

What is the IUPAC name of sodium dodecane-2-thiolate?
The IUPAC name of sodium dodecane-2-thiolate (CID 23677262) is sodium dodecane-2-thiolate.
What is the SMILES notation for sodium dodecane-2-thiolate?
The canonical SMILES for sodium dodecane-2-thiolate is CCCCCCCCCCC(C)[S-].[Na+].
What is the InChIKey of sodium dodecane-2-thiolate?
The InChIKey is DHQXDCDFVNLVHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26S.Na/c1-3-4-5-6-7-8-9-10-11-12(2)13;/h12-13H,3-11H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium dodecane-2-thiolate?
sodium dodecane-2-thiolate has a molecular weight of 224.39 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dodecane-2-thiolate is sourced from PubChem (CID 23677262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).