(3,5-difluorophenyl)methyl thiocyanate;ethane

C10H11F2NS — CID 142354034

IUPAC(3,5-difluorophenyl)methyl thiocyanate;ethane
SMILESCC.N#CSCc1cc(F)cc(F)c1
InChIInChI=1S/C8H5F2NS.C2H6/c9-7-1-6(4-12-5-11)2-8(10)3-7;1-2/h1-3H,4H2;1-2H3
InChIKeyOHQPDJVEGFJUEL-UHFFFAOYSA-N
MW215.27 g/mol
LogP3.71
Rot. Bonds2

About (3,5-difluorophenyl)methyl thiocyanate;ethane

(3,5-difluorophenyl)methyl thiocyanate;ethane (PubChem CID 142354034) has the molecular formula C10H11F2NS and a molecular weight of 215.27 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl thiocyanate;ethane.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl thiocyanate;ethane
PubChem CID142354034
Molecular FormulaC10H11F2NS
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(3,5-difluorophenyl)methyl thiocyanate;ethane
SMILESCC.N#CSCc1cc(F)cc(F)c1
InChIInChI=1S/C8H5F2NS.C2H6/c9-7-1-6(4-12-5-11)2-8(10)3-7;1-2/h1-3H,4H2;1-2H3
InChIKeyOHQPDJVEGFJUEL-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(disulfanylmethyl)-3,5-difluorobenzene
CID 143472792
3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 107749495
[1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate
CID 23268822
1-[(3,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 121231102
1,3-difluoro-5-propylbenzene;fluoromethane
CID 143588669
2-[2-(3,5-difluorophenyl)ethylamino]acetonitrile
CID 62615420
1-[(3,5-difluorophenyl)methyl]-3,5-difluorobenzene
CID 54036374
1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 105403433
3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
CID 107749556
acetonitrile;1,3-difluoro-5-methylbenzene
CID 142843655
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl thiocyanate;ethane?
The IUPAC name of (3,5-difluorophenyl)methyl thiocyanate;ethane (CID 142354034) is (3,5-difluorophenyl)methyl thiocyanate;ethane.
What is the SMILES notation for (3,5-difluorophenyl)methyl thiocyanate;ethane?
The canonical SMILES for (3,5-difluorophenyl)methyl thiocyanate;ethane is CC.N#CSCc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl)methyl thiocyanate;ethane?
The InChIKey is OHQPDJVEGFJUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NS.C2H6/c9-7-1-6(4-12-5-11)2-8(10)3-7;1-2/h1-3H,4H2;1-2H3.
What are the key properties of (3,5-difluorophenyl)methyl thiocyanate;ethane?
(3,5-difluorophenyl)methyl thiocyanate;ethane has a molecular weight of 215.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl thiocyanate;ethane is sourced from PubChem (CID 142354034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).