benzenethiol;3,3,3-trifluoropropanamide

C9H10F3NOS — CID 70289344

IUPACbenzenethiol;3,3,3-trifluoropropanamide
SMILESNC(=O)CC(F)(F)F.Sc1ccccc1
InChIInChI=1S/C6H6S.C3H4F3NO/c7-6-4-2-1-3-5-6;4-3(5,6)1-2(7)8/h1-5,7H;1H2,(H2,7,8)
InChIKeyDFOUJJDTPKXHAL-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.40
Rot. Bonds1

About benzenethiol;3,3,3-trifluoropropanamide

benzenethiol;3,3,3-trifluoropropanamide (PubChem CID 70289344) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is benzenethiol;3,3,3-trifluoropropanamide.

Molecular Properties

Compound Namebenzenethiol;3,3,3-trifluoropropanamide
PubChem CID70289344
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Namebenzenethiol;3,3,3-trifluoropropanamide
SMILESNC(=O)CC(F)(F)F.Sc1ccccc1
InChIInChI=1S/C6H6S.C3H4F3NO/c7-6-4-2-1-3-5-6;4-3(5,6)1-2(7)8/h1-5,7H;1H2,(H2,7,8)
InChIKeyDFOUJJDTPKXHAL-UHFFFAOYSA-N
XLogP2.40
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenethiol;3,3,3-trifluoropropanamide?
The IUPAC name of benzenethiol;3,3,3-trifluoropropanamide (CID 70289344) is benzenethiol;3,3,3-trifluoropropanamide.
What is the SMILES notation for benzenethiol;3,3,3-trifluoropropanamide?
The canonical SMILES for benzenethiol;3,3,3-trifluoropropanamide is NC(=O)CC(F)(F)F.Sc1ccccc1.
What is the InChIKey of benzenethiol;3,3,3-trifluoropropanamide?
The InChIKey is DFOUJJDTPKXHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.C3H4F3NO/c7-6-4-2-1-3-5-6;4-3(5,6)1-2(7)8/h1-5,7H;1H2,(H2,7,8).
What are the key properties of benzenethiol;3,3,3-trifluoropropanamide?
benzenethiol;3,3,3-trifluoropropanamide has a molecular weight of 237.25 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;3,3,3-trifluoropropanamide is sourced from PubChem (CID 70289344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).