2-chloro-4-(isocyanomethyl)thiophene

C6H4ClNS — CID 83480051

IUPAC2-chloro-4-(isocyanomethyl)thiophene
SMILES[C-]#[N+]Cc1csc(Cl)c1
InChIInChI=1S/C6H4ClNS/c1-8-3-5-2-6(7)9-4-5/h2,4H,3H2
InChIKeyDVLBGOFBFBFJFD-UHFFFAOYSA-N
MW157.62 g/mol
LogP2.82
Rot. Bonds1

About 2-chloro-4-(isocyanomethyl)thiophene

2-chloro-4-(isocyanomethyl)thiophene (PubChem CID 83480051) has the molecular formula C6H4ClNS and a molecular weight of 157.62 g/mol. Its IUPAC name is 2-chloro-4-(isocyanomethyl)thiophene.

Molecular Properties

Compound Name2-chloro-4-(isocyanomethyl)thiophene
PubChem CID83480051
Molecular FormulaC6H4ClNS
Molecular Weight157.62 g/mol
Exact Mass156.98
IUPAC Name2-chloro-4-(isocyanomethyl)thiophene
SMILES[C-]#[N+]Cc1csc(Cl)c1
InChIInChI=1S/C6H4ClNS/c1-8-3-5-2-6(7)9-4-5/h2,4H,3H2
InChIKeyDVLBGOFBFBFJFD-UHFFFAOYSA-N
XLogP2.82
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.62
LogP ≤ 52.82
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 2-chloro-4-(isocyanomethyl)thiophene?
The IUPAC name of 2-chloro-4-(isocyanomethyl)thiophene (CID 83480051) is 2-chloro-4-(isocyanomethyl)thiophene.
What is the SMILES notation for 2-chloro-4-(isocyanomethyl)thiophene?
The canonical SMILES for 2-chloro-4-(isocyanomethyl)thiophene is [C-]#[N+]Cc1csc(Cl)c1.
What is the InChIKey of 2-chloro-4-(isocyanomethyl)thiophene?
The InChIKey is DVLBGOFBFBFJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNS/c1-8-3-5-2-6(7)9-4-5/h2,4H,3H2.
What are the key properties of 2-chloro-4-(isocyanomethyl)thiophene?
2-chloro-4-(isocyanomethyl)thiophene has a molecular weight of 157.62 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(isocyanomethyl)thiophene is sourced from PubChem (CID 83480051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).