2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol

C9H11F2NOS — CID 63735348

IUPAC2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol
SMILESNc1ccc(SCCO)c(C(F)F)c1
InChIInChI=1S/C9H11F2NOS/c10-9(11)7-5-6(12)1-2-8(7)14-4-3-13/h1-2,5,9,13H,3-4,12H2
InChIKeyINVXBAQMVUDVBN-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol

2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol (PubChem CID 63735348) has the molecular formula C9H11F2NOS and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol
PubChem CID63735348
Molecular FormulaC9H11F2NOS
Molecular Weight219.26 g/mol
Exact Mass219.05
IUPAC Name2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol
SMILESNc1ccc(SCCO)c(C(F)F)c1
InChIInChI=1S/C9H11F2NOS/c10-9(11)7-5-6(12)1-2-8(7)14-4-3-13/h1-2,5,9,13H,3-4,12H2
InChIKeyINVXBAQMVUDVBN-UHFFFAOYSA-N
XLogP2.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol?
The IUPAC name of 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol (CID 63735348) is 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol?
The canonical SMILES for 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol is Nc1ccc(SCCO)c(C(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol?
The InChIKey is INVXBAQMVUDVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NOS/c10-9(11)7-5-6(12)1-2-8(7)14-4-3-13/h1-2,5,9,13H,3-4,12H2.
What are the key properties of 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol?
2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol has a molecular weight of 219.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(difluoromethyl)phenyl]sulfanylethanol is sourced from PubChem (CID 63735348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).