sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate

C12H17NaS — CID 59908163

IUPACsodium (2,3,4,5,6-pentamethylphenyl)methanethiolate
SMILESCc1c(C)c(C)c(C[S-])c(C)c1C.[Na+]
InChIInChI=1S/C12H18S.Na/c1-7-8(2)10(4)12(6-13)11(5)9(7)3;/h13H,6H2,1-5H3;/q;+1/p-1
InChIKeyKBSVWDIBVYADLD-UHFFFAOYSA-M
MW216.32 g/mol
LogP0.28
Rot. Bonds1

About sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate

sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate (PubChem CID 59908163) has the molecular formula C12H17NaS and a molecular weight of 216.32 g/mol. Its IUPAC name is sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate.

Molecular Properties

Compound Namesodium (2,3,4,5,6-pentamethylphenyl)methanethiolate
PubChem CID59908163
Molecular FormulaC12H17NaS
Molecular Weight216.32 g/mol
Exact Mass216.09
IUPAC Namesodium (2,3,4,5,6-pentamethylphenyl)methanethiolate
SMILESCc1c(C)c(C)c(C[S-])c(C)c1C.[Na+]
InChIInChI=1S/C12H18S.Na/c1-7-8(2)10(4)12(6-13)11(5)9(7)3;/h13H,6H2,1-5H3;/q;+1/p-1
InChIKeyKBSVWDIBVYADLD-UHFFFAOYSA-M
XLogP0.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 50.28
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

1-ethyl-2,3,5,6-tetramethyl-4-[(2,3,4,5,6-pentamethylphenyl)methyl]benzene
CID 20685020
1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene
CID 12721345
1,2,3,4,5-pentamethyl-6-(2-methylpropyl)benzene
CID 159624345
ethane;1,2,3,4,5,6-hexamethylbenzene
CID 144963527
bis(1,2,3,4,5,6-hexamethylbenzene);iron
CID 174058655
1,2,3,4,5,6-hexamethylbenzene;methane
CID 159570864
1-tert-butyl-3-ethyl-2,4,5,6-tetramethylbenzene
CID 177164179
3-(2,3,4,5,6-pentamethylphenyl)propan-1-amine
CID 59138114
2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride
CID 2806687
1,2,3,4,5-pentamethyl-6-[[2,4,5-tris[(2,3,4,5,6-pentamethylphenyl)methyl]phenyl]methyl]benzene
CID 149461668
1,3-bis(methoxymethyl)-2,4,5,6-tetramethylbenzene
CID 12721344
1,4-bis(2-chloroethyl)-2,3,5,6-tetramethylbenzene
CID 91872066

Frequently Asked Questions

What is the IUPAC name of sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate?
The IUPAC name of sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate (CID 59908163) is sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate.
What is the SMILES notation for sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate?
The canonical SMILES for sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate is Cc1c(C)c(C)c(C[S-])c(C)c1C.[Na+].
What is the InChIKey of sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate?
The InChIKey is KBSVWDIBVYADLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18S.Na/c1-7-8(2)10(4)12(6-13)11(5)9(7)3;/h13H,6H2,1-5H3;/q;+1/p-1.
What are the key properties of sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate?
sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate has a molecular weight of 216.32 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,3,4,5,6-pentamethylphenyl)methanethiolate is sourced from PubChem (CID 59908163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).