sodium (2-aminophenyl)methanethiolate

C7H8NNaS — CID 177134355

IUPACsodium (2-aminophenyl)methanethiolate
SMILESNc1ccccc1C[S-].[Na+]
InChIInChI=1S/C7H9NS.Na/c8-7-4-2-1-3-6(7)5-9;/h1-4,9H,5,8H2;/q;+1/p-1
InChIKeyQPFYSTGUFYMVSG-UHFFFAOYSA-M
MW161.21 g/mol
LogP-1.68
Rot. Bonds1

About sodium (2-aminophenyl)methanethiolate

sodium (2-aminophenyl)methanethiolate (PubChem CID 177134355) has the molecular formula C7H8NNaS and a molecular weight of 161.21 g/mol. Its IUPAC name is sodium (2-aminophenyl)methanethiolate.

Molecular Properties

Compound Namesodium (2-aminophenyl)methanethiolate
PubChem CID177134355
Molecular FormulaC7H8NNaS
Molecular Weight161.21 g/mol
Exact Mass161.03
IUPAC Namesodium (2-aminophenyl)methanethiolate
SMILESNc1ccccc1C[S-].[Na+]
InChIInChI=1S/C7H9NS.Na/c8-7-4-2-1-3-6(7)5-9;/h1-4,9H,5,8H2;/q;+1/p-1
InChIKeyQPFYSTGUFYMVSG-UHFFFAOYSA-M
XLogP-1.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethylaniline
CID 90841248
2-(aminomethyl)aniline;hydrochloride
CID 69170371
2-ethylaniline;propane
CID 143529464
(2-aminophenyl)methyloxidanium
CID 164683115
2-(aminomethyl)aniline;ethane
CID 90697767
2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612
2-[(2-aminophenyl)methyl]aniline;aniline
CID 158811697
2-(hydrazinylmethyl)aniline
CID 126609519
2-(2-aminoethyl)aniline;ethane
CID 90745291
2-prop-2-enylaniline
CID 3036592
2-[[bis(sulfanyl)amino]methyl]aniline
CID 150809454
2-(cyclopropylmethyl)aniline
CID 55285261

Frequently Asked Questions

What is the IUPAC name of sodium (2-aminophenyl)methanethiolate?
The IUPAC name of sodium (2-aminophenyl)methanethiolate (CID 177134355) is sodium (2-aminophenyl)methanethiolate.
What is the SMILES notation for sodium (2-aminophenyl)methanethiolate?
The canonical SMILES for sodium (2-aminophenyl)methanethiolate is Nc1ccccc1C[S-].[Na+].
What is the InChIKey of sodium (2-aminophenyl)methanethiolate?
The InChIKey is QPFYSTGUFYMVSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NS.Na/c8-7-4-2-1-3-6(7)5-9;/h1-4,9H,5,8H2;/q;+1/p-1.
What are the key properties of sodium (2-aminophenyl)methanethiolate?
sodium (2-aminophenyl)methanethiolate has a molecular weight of 161.21 g/mol, XLogP of -1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-aminophenyl)methanethiolate is sourced from PubChem (CID 177134355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).