(3-methylanilino)-oxosulfanium

C7H8NOS+ — CID 143284589

IUPAC(3-methylanilino)-oxosulfanium
SMILESCc1cccc(N[S+]=O)c1
InChIInChI=1S/C7H8NOS/c1-6-3-2-4-7(5-6)8-10-9/h2-5H,1H3,(H,8,9)/q+1
InChIKeyPNUROFCBNYNXLE-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.75
Rot. Bonds2

About (3-methylanilino)-oxosulfanium

(3-methylanilino)-oxosulfanium (PubChem CID 143284589) has the molecular formula C7H8NOS+ and a molecular weight of 154.21 g/mol. Its IUPAC name is (3-methylanilino)-oxosulfanium.

Molecular Properties

Compound Name(3-methylanilino)-oxosulfanium
PubChem CID143284589
Molecular FormulaC7H8NOS+
Molecular Weight154.21 g/mol
Exact Mass154.03
IUPAC Name(3-methylanilino)-oxosulfanium
SMILESCc1cccc(N[S+]=O)c1
InChIInChI=1S/C7H8NOS/c1-6-3-2-4-7(5-6)8-10-9/h2-5H,1H3,(H,8,9)/q+1
InChIKeyPNUROFCBNYNXLE-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-methylanilino)azanium
CID 4555748
N-(3-methylphenyl)acetamide
CID 10843
3-methyl-N-(2-methylbutyl)aniline
CID 43103774
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024
2-methylpropane;1,1,1-trifluoro-N-(3-methylphenyl)methanesulfonamide
CID 142166651
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051
N-[(2-ethylphenyl)methyl]-3-methylaniline
CID 21444100
(3-methylphenyl)sulfamic acid
CID 10307955
3-methyl-N-(2-methylpentyl)aniline
CID 43103474
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
3-(3-methylanilino)propane-1,2-diol
CID 3016394

Frequently Asked Questions

What is the IUPAC name of (3-methylanilino)-oxosulfanium?
The IUPAC name of (3-methylanilino)-oxosulfanium (CID 143284589) is (3-methylanilino)-oxosulfanium.
What is the SMILES notation for (3-methylanilino)-oxosulfanium?
The canonical SMILES for (3-methylanilino)-oxosulfanium is Cc1cccc(N[S+]=O)c1.
What is the InChIKey of (3-methylanilino)-oxosulfanium?
The InChIKey is PNUROFCBNYNXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NOS/c1-6-3-2-4-7(5-6)8-10-9/h2-5H,1H3,(H,8,9)/q+1.
What are the key properties of (3-methylanilino)-oxosulfanium?
(3-methylanilino)-oxosulfanium has a molecular weight of 154.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylanilino)-oxosulfanium is sourced from PubChem (CID 143284589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).