2-amino-5-(1,2-dichloroethyl)benzenethiol

C8H9Cl2NS — CID 139776779

IUPAC2-amino-5-(1,2-dichloroethyl)benzenethiol
SMILESNc1ccc(C(Cl)CCl)cc1S
InChIInChI=1S/C8H9Cl2NS/c9-4-6(10)5-1-2-7(11)8(12)3-5/h1-3,6,12H,4,11H2
InChIKeyRWLWYJBXNOUNRY-UHFFFAOYSA-N
MW222.14 g/mol
LogP3.08
Rot. Bonds2

About 2-amino-5-(1,2-dichloroethyl)benzenethiol

2-amino-5-(1,2-dichloroethyl)benzenethiol (PubChem CID 139776779) has the molecular formula C8H9Cl2NS and a molecular weight of 222.14 g/mol. Its IUPAC name is 2-amino-5-(1,2-dichloroethyl)benzenethiol.

Molecular Properties

Compound Name2-amino-5-(1,2-dichloroethyl)benzenethiol
PubChem CID139776779
Molecular FormulaC8H9Cl2NS
Molecular Weight222.14 g/mol
Exact Mass220.98
IUPAC Name2-amino-5-(1,2-dichloroethyl)benzenethiol
SMILESNc1ccc(C(Cl)CCl)cc1S
InChIInChI=1S/C8H9Cl2NS/c9-4-6(10)5-1-2-7(11)8(12)3-5/h1-3,6,12H,4,11H2
InChIKeyRWLWYJBXNOUNRY-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 53.08
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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Related Compounds

2-amino-5-(2-chloroethyl)benzenethiol
CID 116994226
2-(4-amino-3-sulfanylphenyl)propanoic acid
CID 12894510
1-(1,2-dichloroethyl)-4-methylbenzene
CID 587413
2-amino-5-chlorobenzenethiol;hydrochloride
CID 70156198
1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
CID 130849043
2-amino-5-(4-aminophenyl)benzenethiol
CID 116994217
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol
CID 116998435
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
2-aminobenzenethiol;gold
CID 90301635
2-aminobenzenethiol;hydrofluoride
CID 175609011
CID 175973603
CID 175973603

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,2-dichloroethyl)benzenethiol?
The IUPAC name of 2-amino-5-(1,2-dichloroethyl)benzenethiol (CID 139776779) is 2-amino-5-(1,2-dichloroethyl)benzenethiol.
What is the SMILES notation for 2-amino-5-(1,2-dichloroethyl)benzenethiol?
The canonical SMILES for 2-amino-5-(1,2-dichloroethyl)benzenethiol is Nc1ccc(C(Cl)CCl)cc1S.
What is the InChIKey of 2-amino-5-(1,2-dichloroethyl)benzenethiol?
The InChIKey is RWLWYJBXNOUNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NS/c9-4-6(10)5-1-2-7(11)8(12)3-5/h1-3,6,12H,4,11H2.
What are the key properties of 2-amino-5-(1,2-dichloroethyl)benzenethiol?
2-amino-5-(1,2-dichloroethyl)benzenethiol has a molecular weight of 222.14 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,2-dichloroethyl)benzenethiol is sourced from PubChem (CID 139776779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).