2-amino-5-(2-chloroethyl)benzenethiol

C8H10ClNS — CID 116994226

IUPAC2-amino-5-(2-chloroethyl)benzenethiol
SMILESNc1ccc(CCCl)cc1S
InChIInChI=1S/C8H10ClNS/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,11H,3-4,10H2
InChIKeyKJNNAQGESCOCCV-UHFFFAOYSA-N
MW187.69 g/mol
LogP2.34
Rot. Bonds2

About 2-amino-5-(2-chloroethyl)benzenethiol

2-amino-5-(2-chloroethyl)benzenethiol (PubChem CID 116994226) has the molecular formula C8H10ClNS and a molecular weight of 187.69 g/mol. Its IUPAC name is 2-amino-5-(2-chloroethyl)benzenethiol.

Molecular Properties

Compound Name2-amino-5-(2-chloroethyl)benzenethiol
PubChem CID116994226
Molecular FormulaC8H10ClNS
Molecular Weight187.69 g/mol
Exact Mass187.02
IUPAC Name2-amino-5-(2-chloroethyl)benzenethiol
SMILESNc1ccc(CCCl)cc1S
InChIInChI=1S/C8H10ClNS/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,11H,3-4,10H2
InChIKeyKJNNAQGESCOCCV-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.69
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-amino-5-(2-chloroethyl)benzenethiol?
The IUPAC name of 2-amino-5-(2-chloroethyl)benzenethiol (CID 116994226) is 2-amino-5-(2-chloroethyl)benzenethiol.
What is the SMILES notation for 2-amino-5-(2-chloroethyl)benzenethiol?
The canonical SMILES for 2-amino-5-(2-chloroethyl)benzenethiol is Nc1ccc(CCCl)cc1S.
What is the InChIKey of 2-amino-5-(2-chloroethyl)benzenethiol?
The InChIKey is KJNNAQGESCOCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,11H,3-4,10H2.
What are the key properties of 2-amino-5-(2-chloroethyl)benzenethiol?
2-amino-5-(2-chloroethyl)benzenethiol has a molecular weight of 187.69 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-chloroethyl)benzenethiol is sourced from PubChem (CID 116994226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).