4-chloro-4,5-dihydro-1,3-thiazole

C3H4ClNS — CID 70537823

IUPAC4-chloro-4,5-dihydro-1,3-thiazole
SMILESClC1CSC=N1
InChIInChI=1S/C3H4ClNS/c4-3-1-6-2-5-3/h2-3H,1H2
InChIKeyNPLCKEKYHMNMPD-UHFFFAOYSA-N
MW121.59 g/mol
LogP1.33
Rot. Bonds

About 4-chloro-4,5-dihydro-1,3-thiazole

4-chloro-4,5-dihydro-1,3-thiazole (PubChem CID 70537823) has the molecular formula C3H4ClNS and a molecular weight of 121.59 g/mol. Its IUPAC name is 4-chloro-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-4,5-dihydro-1,3-thiazole
PubChem CID70537823
Molecular FormulaC3H4ClNS
Molecular Weight121.59 g/mol
Exact Mass120.98
IUPAC Name4-chloro-4,5-dihydro-1,3-thiazole
SMILESClC1CSC=N1
InChIInChI=1S/C3H4ClNS/c4-3-1-6-2-5-3/h2-3H,1H2
InChIKeyNPLCKEKYHMNMPD-UHFFFAOYSA-N
XLogP1.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.59
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,5-dihydro-1,3-thiazole?
The IUPAC name of 4-chloro-4,5-dihydro-1,3-thiazole (CID 70537823) is 4-chloro-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 4-chloro-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 4-chloro-4,5-dihydro-1,3-thiazole is ClC1CSC=N1.
What is the InChIKey of 4-chloro-4,5-dihydro-1,3-thiazole?
The InChIKey is NPLCKEKYHMNMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClNS/c4-3-1-6-2-5-3/h2-3H,1H2.
What are the key properties of 4-chloro-4,5-dihydro-1,3-thiazole?
4-chloro-4,5-dihydro-1,3-thiazole has a molecular weight of 121.59 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 70537823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).