(1,1-difluoro-2-isocyanoethyl)sulfanylbenzene

C9H7F2NS — CID 46220664

IUPAC(1,1-difluoro-2-isocyanoethyl)sulfanylbenzene
SMILES[C-]#[N+]CC(F)(F)Sc1ccccc1
InChIInChI=1S/C9H7F2NS/c1-12-7-9(10,11)13-8-5-3-2-4-6-8/h2-6H,7H2
InChIKeyFQWMUCUAENABIR-UHFFFAOYSA-N
MW199.23 g/mol
LogP3.29
Rot. Bonds3

About (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene

(1,1-difluoro-2-isocyanoethyl)sulfanylbenzene (PubChem CID 46220664) has the molecular formula C9H7F2NS and a molecular weight of 199.23 g/mol. Its IUPAC name is (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene.

Molecular Properties

Compound Name(1,1-difluoro-2-isocyanoethyl)sulfanylbenzene
PubChem CID46220664
Molecular FormulaC9H7F2NS
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name(1,1-difluoro-2-isocyanoethyl)sulfanylbenzene
SMILES[C-]#[N+]CC(F)(F)Sc1ccccc1
InChIInChI=1S/C9H7F2NS/c1-12-7-9(10,11)13-8-5-3-2-4-6-8/h2-6H,7H2
InChIKeyFQWMUCUAENABIR-UHFFFAOYSA-N
XLogP3.29
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene?
The IUPAC name of (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene (CID 46220664) is (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene.
What is the SMILES notation for (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene?
The canonical SMILES for (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene is [C-]#[N+]CC(F)(F)Sc1ccccc1.
What is the InChIKey of (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene?
The InChIKey is FQWMUCUAENABIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NS/c1-12-7-9(10,11)13-8-5-3-2-4-6-8/h2-6H,7H2.
What are the key properties of (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene?
(1,1-difluoro-2-isocyanoethyl)sulfanylbenzene has a molecular weight of 199.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-isocyanoethyl)sulfanylbenzene is sourced from PubChem (CID 46220664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).