4-chlorothiane

C5H9ClS — CID 643026

IUPAC4-chlorothiane
SMILESClC1CCSCC1
InChIInChI=1S/C5H9ClS/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKeyMDXKZPMYXHDPMG-UHFFFAOYSA-N
MW136.65 g/mol
LogP2.12
Rot. Bonds

About 4-chlorothiane

4-chlorothiane (PubChem CID 643026) has the molecular formula C5H9ClS and a molecular weight of 136.65 g/mol. Its IUPAC name is 4-chlorothiane.

Molecular Properties

Compound Name4-chlorothiane
PubChem CID643026
Molecular FormulaC5H9ClS
Molecular Weight136.65 g/mol
Exact Mass136.01
IUPAC Name4-chlorothiane
SMILESClC1CCSCC1
InChIInChI=1S/C5H9ClS/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKeyMDXKZPMYXHDPMG-UHFFFAOYSA-N
XLogP2.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.65
LogP ≤ 52.12
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 4-chlorothiane?
The IUPAC name of 4-chlorothiane (CID 643026) is 4-chlorothiane.
What is the SMILES notation for 4-chlorothiane?
The canonical SMILES for 4-chlorothiane is ClC1CCSCC1.
What is the InChIKey of 4-chlorothiane?
The InChIKey is MDXKZPMYXHDPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClS/c6-5-1-3-7-4-2-5/h5H,1-4H2.
What are the key properties of 4-chlorothiane?
4-chlorothiane has a molecular weight of 136.65 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorothiane is sourced from PubChem (CID 643026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).