3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol

C9H10ClNS — CID 169454822

IUPAC3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol
SMILESNc1ccc(Cl)c(C=CCS)c1
InChIInChI=1S/C9H10ClNS/c10-9-4-3-8(11)6-7(9)2-1-5-12/h1-4,6,12H,5,11H2
InChIKeyQNKQKGFJJLGTDB-UHFFFAOYSA-N
MW199.71 g/mol
LogP2.87
Rot. Bonds2

About 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol

3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol (PubChem CID 169454822) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol
PubChem CID169454822
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC Name3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol
SMILESNc1ccc(Cl)c(C=CCS)c1
InChIInChI=1S/C9H10ClNS/c10-9-4-3-8(11)6-7(9)2-1-5-12/h1-4,6,12H,5,11H2
InChIKeyQNKQKGFJJLGTDB-UHFFFAOYSA-N
XLogP2.87
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol (CID 169454822) is 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol is Nc1ccc(Cl)c(C=CCS)c1.
What is the InChIKey of 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol?
The InChIKey is QNKQKGFJJLGTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS/c10-9-4-3-8(11)6-7(9)2-1-5-12/h1-4,6,12H,5,11H2.
What are the key properties of 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol?
3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol has a molecular weight of 199.71 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).