2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol

C9H7F6NS — CID 23203066

IUPAC2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol
SMILESNc1ccc(C(F)(F)C(F)(F)C(F)F)cc1S
InChIInChI=1S/C9H7F6NS/c10-7(11)9(14,15)8(12,13)4-1-2-5(16)6(17)3-4/h1-3,7,17H,16H2
InChIKeyOWYMTELIOCMQAE-UHFFFAOYSA-N
MW275.22 g/mol
LogP3.55
Rot. Bonds3

About 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol

2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol (PubChem CID 23203066) has the molecular formula C9H7F6NS and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol.

Molecular Properties

Compound Name2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol
PubChem CID23203066
Molecular FormulaC9H7F6NS
Molecular Weight275.22 g/mol
Exact Mass275.02
IUPAC Name2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol
SMILESNc1ccc(C(F)(F)C(F)(F)C(F)F)cc1S
InChIInChI=1S/C9H7F6NS/c10-7(11)9(14,15)8(12,13)4-1-2-5(16)6(17)3-4/h1-3,7,17H,16H2
InChIKeyOWYMTELIOCMQAE-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol?
The IUPAC name of 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol (CID 23203066) is 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol.
What is the SMILES notation for 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol?
The canonical SMILES for 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol is Nc1ccc(C(F)(F)C(F)(F)C(F)F)cc1S.
What is the InChIKey of 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol?
The InChIKey is OWYMTELIOCMQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NS/c10-7(11)9(14,15)8(12,13)4-1-2-5(16)6(17)3-4/h1-3,7,17H,16H2.
What are the key properties of 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol?
2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol has a molecular weight of 275.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,1,2,2,3,3-hexafluoropropyl)benzenethiol is sourced from PubChem (CID 23203066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).