O-(4-aminophenyl) chloromethanethioate

C7H6ClNOS — CID 153358322

IUPACO-(4-aminophenyl) chloromethanethioate
SMILESNc1ccc(OC(=S)Cl)cc1
InChIInChI=1S/C7H6ClNOS/c8-7(11)10-6-3-1-5(9)2-4-6/h1-4H,9H2
InChIKeyGNMFIXHUIPUSRD-UHFFFAOYSA-N
MW187.65 g/mol
LogP2.17
Rot. Bonds1

About O-(4-aminophenyl) chloromethanethioate

O-(4-aminophenyl) chloromethanethioate (PubChem CID 153358322) has the molecular formula C7H6ClNOS and a molecular weight of 187.65 g/mol. Its IUPAC name is O-(4-aminophenyl) chloromethanethioate.

Molecular Properties

Compound NameO-(4-aminophenyl) chloromethanethioate
PubChem CID153358322
Molecular FormulaC7H6ClNOS
Molecular Weight187.65 g/mol
Exact Mass186.99
IUPAC NameO-(4-aminophenyl) chloromethanethioate
SMILESNc1ccc(OC(=S)Cl)cc1
InChIInChI=1S/C7H6ClNOS/c8-7(11)10-6-3-1-5(9)2-4-6/h1-4H,9H2
InChIKeyGNMFIXHUIPUSRD-UHFFFAOYSA-N
XLogP2.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(4-aminophenyl) chloromethanethioate?
The IUPAC name of O-(4-aminophenyl) chloromethanethioate (CID 153358322) is O-(4-aminophenyl) chloromethanethioate.
What is the SMILES notation for O-(4-aminophenyl) chloromethanethioate?
The canonical SMILES for O-(4-aminophenyl) chloromethanethioate is Nc1ccc(OC(=S)Cl)cc1.
What is the InChIKey of O-(4-aminophenyl) chloromethanethioate?
The InChIKey is GNMFIXHUIPUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNOS/c8-7(11)10-6-3-1-5(9)2-4-6/h1-4H,9H2.
What are the key properties of O-(4-aminophenyl) chloromethanethioate?
O-(4-aminophenyl) chloromethanethioate has a molecular weight of 187.65 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-aminophenyl) chloromethanethioate is sourced from PubChem (CID 153358322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).