2-chloro-2H-thiopyran

C5H5ClS — CID 70400367

IUPAC2-chloro-2H-thiopyran
SMILESClC1C=CC=CS1
InChIInChI=1S/C5H5ClS/c6-5-3-1-2-4-7-5/h1-5H
InChIKeyNQKYQOCFQGWDTP-UHFFFAOYSA-N
MW132.61 g/mol
LogP2.37
Rot. Bonds

About 2-chloro-2H-thiopyran

2-chloro-2H-thiopyran (PubChem CID 70400367) has the molecular formula C5H5ClS and a molecular weight of 132.61 g/mol. Its IUPAC name is 2-chloro-2H-thiopyran.

Molecular Properties

Compound Name2-chloro-2H-thiopyran
PubChem CID70400367
Molecular FormulaC5H5ClS
Molecular Weight132.61 g/mol
Exact Mass131.98
IUPAC Name2-chloro-2H-thiopyran
SMILESClC1C=CC=CS1
InChIInChI=1S/C5H5ClS/c6-5-3-1-2-4-7-5/h1-5H
InChIKeyNQKYQOCFQGWDTP-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.61
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2H-thiopyran?
The IUPAC name of 2-chloro-2H-thiopyran (CID 70400367) is 2-chloro-2H-thiopyran.
What is the SMILES notation for 2-chloro-2H-thiopyran?
The canonical SMILES for 2-chloro-2H-thiopyran is ClC1C=CC=CS1.
What is the InChIKey of 2-chloro-2H-thiopyran?
The InChIKey is NQKYQOCFQGWDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClS/c6-5-3-1-2-4-7-5/h1-5H.
What are the key properties of 2-chloro-2H-thiopyran?
2-chloro-2H-thiopyran has a molecular weight of 132.61 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2H-thiopyran is sourced from PubChem (CID 70400367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).