3-(hydroxysulfonothioyloxymethyl)aniline

C7H9NO3S2 — CID 154085420

IUPAC3-(hydroxysulfonothioyloxymethyl)aniline
SMILESNc1cccc(COS(=O)(O)=S)c1
InChIInChI=1S/C7H9NO3S2/c8-7-3-1-2-6(4-7)5-11-13(9,10)12/h1-4H,5,8H2,(H,9,10,12)
InChIKeyFWKVYUGWZBRHLV-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.92
Rot. Bonds3

About 3-(hydroxysulfonothioyloxymethyl)aniline

3-(hydroxysulfonothioyloxymethyl)aniline (PubChem CID 154085420) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(hydroxysulfonothioyloxymethyl)aniline.

Molecular Properties

Compound Name3-(hydroxysulfonothioyloxymethyl)aniline
PubChem CID154085420
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Name3-(hydroxysulfonothioyloxymethyl)aniline
SMILESNc1cccc(COS(=O)(O)=S)c1
InChIInChI=1S/C7H9NO3S2/c8-7-3-1-2-6(4-7)5-11-13(9,10)12/h1-4H,5,8H2,(H,9,10,12)
InChIKeyFWKVYUGWZBRHLV-UHFFFAOYSA-N
XLogP0.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(hydroxysulfonothioyloxymethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-aminophenyl)ethanol;methoxymethane;sulfuric acid
CID 174531773
2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172763547
3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172682666
3-aminobenzenesulfonic acid;azane
CID 173113808
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
CID 57184101
1-[3-[(3-aminophenyl)methoxy]phenyl]propan-1-one
CID 174428034
(3-aminophenyl)methyl thiophene-2-carboxylate
CID 175305802
[3-[(3-aminophenyl)methoxymethyl]phenyl]carbamic acid
CID 66896866
2-[(3-aminophenyl)methylsulfonylamino]acetamide
CID 43255729
1-(3-aminophenyl)-3-(3-hydroxyphenyl)propan-2-one
CID 116577080
3-(1,1-difluoroethoxymethyl)aniline
CID 68640561
(3-aminophenyl)methanesulfinic acid
CID 19043009

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxysulfonothioyloxymethyl)aniline?
The IUPAC name of 3-(hydroxysulfonothioyloxymethyl)aniline (CID 154085420) is 3-(hydroxysulfonothioyloxymethyl)aniline.
What is the SMILES notation for 3-(hydroxysulfonothioyloxymethyl)aniline?
The canonical SMILES for 3-(hydroxysulfonothioyloxymethyl)aniline is Nc1cccc(COS(=O)(O)=S)c1.
What is the InChIKey of 3-(hydroxysulfonothioyloxymethyl)aniline?
The InChIKey is FWKVYUGWZBRHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S2/c8-7-3-1-2-6(4-7)5-11-13(9,10)12/h1-4H,5,8H2,(H,9,10,12).
What are the key properties of 3-(hydroxysulfonothioyloxymethyl)aniline?
3-(hydroxysulfonothioyloxymethyl)aniline has a molecular weight of 219.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxysulfonothioyloxymethyl)aniline is sourced from PubChem (CID 154085420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).