sodium 2,5-di(propan-2-yl)benzenethiolate

C12H17NaS — CID 23714324

IUPACsodium 2,5-di(propan-2-yl)benzenethiolate
SMILESCC(C)c1ccc(C(C)C)c([S-])c1.[Na+]
InChIInChI=1S/C12H18S.Na/c1-8(2)10-5-6-11(9(3)4)12(13)7-10;/h5-9,13H,1-4H3;/q;+1/p-1
InChIKeySKCIVLFESKUFAZ-UHFFFAOYSA-M
MW216.32 g/mol
LogP0.84
Rot. Bonds2

About sodium 2,5-di(propan-2-yl)benzenethiolate

sodium 2,5-di(propan-2-yl)benzenethiolate (PubChem CID 23714324) has the molecular formula C12H17NaS and a molecular weight of 216.32 g/mol. Its IUPAC name is sodium 2,5-di(propan-2-yl)benzenethiolate.

Molecular Properties

Compound Namesodium 2,5-di(propan-2-yl)benzenethiolate
PubChem CID23714324
Molecular FormulaC12H17NaS
Molecular Weight216.32 g/mol
Exact Mass216.09
IUPAC Namesodium 2,5-di(propan-2-yl)benzenethiolate
SMILESCC(C)c1ccc(C(C)C)c([S-])c1.[Na+]
InChIInChI=1S/C12H18S.Na/c1-8(2)10-5-6-11(9(3)4)12(13)7-10;/h5-9,13H,1-4H3;/q;+1/p-1
InChIKeySKCIVLFESKUFAZ-UHFFFAOYSA-M
XLogP0.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2,5-di(propan-2-yl)phenyl]phosphane
CID 146386628
1-(2-fluoro-4-propan-2-ylphenyl)ethanamine
CID 131378718
2,4-di(propan-2-yl)phenol
CID 18048
methane;tris(1-methyl-2,4-di(propan-2-yl)benzene)
CID 159581876
[2,5-di(propan-2-yl)phenyl]methyl-dimethylsilane
CID 157468771
bis[2,5-di(propan-2-yl)phenyl]-bis(trimethylsilyl)silane
CID 166001708
2,6,8,12-tetra(propan-2-yl)chrysene
CID 164832540
2,5-di(propan-2-yl)benzoyl fluoride
CID 45081927
1-[2,4-di(propan-2-yl)phenyl]-2,2-difluoroethanol
CID 113435253
2,4-di(propan-2-yl)-1-(4-propan-2-ylphenyl)benzene
CID 22103899
2,6-di(propan-2-yl)naphthalene;ethane
CID 142320223
1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene
CID 157344584

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-di(propan-2-yl)benzenethiolate?
The IUPAC name of sodium 2,5-di(propan-2-yl)benzenethiolate (CID 23714324) is sodium 2,5-di(propan-2-yl)benzenethiolate.
What is the SMILES notation for sodium 2,5-di(propan-2-yl)benzenethiolate?
The canonical SMILES for sodium 2,5-di(propan-2-yl)benzenethiolate is CC(C)c1ccc(C(C)C)c([S-])c1.[Na+].
What is the InChIKey of sodium 2,5-di(propan-2-yl)benzenethiolate?
The InChIKey is SKCIVLFESKUFAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18S.Na/c1-8(2)10-5-6-11(9(3)4)12(13)7-10;/h5-9,13H,1-4H3;/q;+1/p-1.
What are the key properties of sodium 2,5-di(propan-2-yl)benzenethiolate?
sodium 2,5-di(propan-2-yl)benzenethiolate has a molecular weight of 216.32 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-di(propan-2-yl)benzenethiolate is sourced from PubChem (CID 23714324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).