2-chloro-5-[fluoro(isocyanato)methyl]thiophene

C6H3ClFNOS — CID 105445607

IUPAC2-chloro-5-[fluoro(isocyanato)methyl]thiophene
SMILESO=C=NC(F)c1ccc(Cl)s1
InChIInChI=1S/C6H3ClFNOS/c7-5-2-1-4(11-5)6(8)9-3-10/h1-2,6H
InChIKeyLVRYYDZWAKUSAL-UHFFFAOYSA-N
MW191.61 g/mol
LogP2.71
Rot. Bonds2

About 2-chloro-5-[fluoro(isocyanato)methyl]thiophene

2-chloro-5-[fluoro(isocyanato)methyl]thiophene (PubChem CID 105445607) has the molecular formula C6H3ClFNOS and a molecular weight of 191.61 g/mol. Its IUPAC name is 2-chloro-5-[fluoro(isocyanato)methyl]thiophene.

Molecular Properties

Compound Name2-chloro-5-[fluoro(isocyanato)methyl]thiophene
PubChem CID105445607
Molecular FormulaC6H3ClFNOS
Molecular Weight191.61 g/mol
Exact Mass190.96
IUPAC Name2-chloro-5-[fluoro(isocyanato)methyl]thiophene
SMILESO=C=NC(F)c1ccc(Cl)s1
InChIInChI=1S/C6H3ClFNOS/c7-5-2-1-4(11-5)6(8)9-3-10/h1-2,6H
InChIKeyLVRYYDZWAKUSAL-UHFFFAOYSA-N
XLogP2.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[fluoro(isocyanato)methyl]thiophene?
The IUPAC name of 2-chloro-5-[fluoro(isocyanato)methyl]thiophene (CID 105445607) is 2-chloro-5-[fluoro(isocyanato)methyl]thiophene.
What is the SMILES notation for 2-chloro-5-[fluoro(isocyanato)methyl]thiophene?
The canonical SMILES for 2-chloro-5-[fluoro(isocyanato)methyl]thiophene is O=C=NC(F)c1ccc(Cl)s1.
What is the InChIKey of 2-chloro-5-[fluoro(isocyanato)methyl]thiophene?
The InChIKey is LVRYYDZWAKUSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFNOS/c7-5-2-1-4(11-5)6(8)9-3-10/h1-2,6H.
What are the key properties of 2-chloro-5-[fluoro(isocyanato)methyl]thiophene?
2-chloro-5-[fluoro(isocyanato)methyl]thiophene has a molecular weight of 191.61 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[fluoro(isocyanato)methyl]thiophene is sourced from PubChem (CID 105445607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).