CID 143536614

C8H12NO2S+ — CID 143536614

IUPAC—
SMILESCc1cccc(N[S+](C)(=O)O)c1
InChIInChI=1S/C8H11NO2S/c1-7-4-3-5-8(6-7)9-12(2,10)11/h3-6H,1-2H3,(H-,9,10,11)/p+1
InChIKeyNOMAVTOARFTYQU-UHFFFAOYSA-O
MW186.26 g/mol
LogP1.92
Rot. Bonds2

About CID 143536614

CID 143536614 (PubChem CID 143536614) has the molecular formula C8H12NO2S+ and a molecular weight of 186.26 g/mol.

Molecular Properties

Compound NameCID 143536614
PubChem CID143536614
Molecular FormulaC8H12NO2S+
Molecular Weight186.26 g/mol
Exact Mass186.06
IUPAC Name—
SMILESCc1cccc(N[S+](C)(=O)O)c1
InChIInChI=1S/C8H11NO2S/c1-7-4-3-5-8(6-7)9-12(2,10)11/h3-6H,1-2H3,(H-,9,10,11)/p+1
InChIKeyNOMAVTOARFTYQU-UHFFFAOYSA-O
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)acetamide
CID 10843
(3-methylphenyl)sulfamic acid
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(3-methylanilino)azanium
CID 4555748
(3-methylanilino)-oxosulfanium
CID 143284589
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)acetamide
CID 11839743
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
1-(3-methylanilino)ethane-1,1-diol
CID 54318921
2-(4-bromophenyl)-2-(3-methylanilino)acetic acid
CID 54890845
2-bromo-N-(3-methylphenyl)prop-2-enamide
CID 150882432
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051

Frequently Asked Questions

What is the IUPAC name of CID 143536614?
The IUPAC name of CID 143536614 (CID 143536614) is not available.
What is the SMILES notation for CID 143536614?
The canonical SMILES for CID 143536614 is Cc1cccc(N[S+](C)(=O)O)c1.
What is the InChIKey of CID 143536614?
The InChIKey is NOMAVTOARFTYQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO2S/c1-7-4-3-5-8(6-7)9-12(2,10)11/h3-6H,1-2H3,(H-,9,10,11)/p+1.
What are the key properties of CID 143536614?
CID 143536614 has a molecular weight of 186.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143536614 is sourced from PubChem (CID 143536614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).