methyl (3-aminophenyl)sulfanylformate

C8H9NO2S — CID 150310713

IUPACmethyl (3-aminophenyl)sulfanylformate
SMILESCOC(=O)Sc1cccc(N)c1
InChIInChI=1S/C8H9NO2S/c1-11-8(10)12-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3
InChIKeyGLOBCQIUTZSORF-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.13
Rot. Bonds1

About methyl (3-aminophenyl)sulfanylformate

methyl (3-aminophenyl)sulfanylformate (PubChem CID 150310713) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is methyl (3-aminophenyl)sulfanylformate.

Molecular Properties

Compound Namemethyl (3-aminophenyl)sulfanylformate
PubChem CID150310713
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Namemethyl (3-aminophenyl)sulfanylformate
SMILESCOC(=O)Sc1cccc(N)c1
InChIInChI=1S/C8H9NO2S/c1-11-8(10)12-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3
InChIKeyGLOBCQIUTZSORF-UHFFFAOYSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl phenylsulfanylformate
CID 10241190
methyl N-[2-(3-aminophenyl)sulfanylacetyl]carbamate
CID 79133966
3-[(3-aminophenyl)disulfanyl]aniline
CID 11172703
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79134384
ethane;3-(methylaminosulfanyl)aniline
CID 144959212
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
3-(1-methoxyethenyl)aniline
CID 89340134
ethyl 3-(3-aminophenyl)sulfanylbutanoate
CID 79133925
3-(3-aminophenyl)sulfanyl-2,2-dimethylpropanehydrazide
CID 79631100
2-(3-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 79134421
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300

Frequently Asked Questions

What is the IUPAC name of methyl (3-aminophenyl)sulfanylformate?
The IUPAC name of methyl (3-aminophenyl)sulfanylformate (CID 150310713) is methyl (3-aminophenyl)sulfanylformate.
What is the SMILES notation for methyl (3-aminophenyl)sulfanylformate?
The canonical SMILES for methyl (3-aminophenyl)sulfanylformate is COC(=O)Sc1cccc(N)c1.
What is the InChIKey of methyl (3-aminophenyl)sulfanylformate?
The InChIKey is GLOBCQIUTZSORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-11-8(10)12-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3.
What are the key properties of methyl (3-aminophenyl)sulfanylformate?
methyl (3-aminophenyl)sulfanylformate has a molecular weight of 183.23 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-aminophenyl)sulfanylformate is sourced from PubChem (CID 150310713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).