3-chlorothiane

C5H9ClS — CID 11007967

IUPAC3-chlorothiane
SMILESClC1CCCSC1
InChIInChI=1S/C5H9ClS/c6-5-2-1-3-7-4-5/h5H,1-4H2
InChIKeyLNBIOSDSHTYQNL-UHFFFAOYSA-N
MW136.65 g/mol
LogP2.12
Rot. Bonds

About 3-chlorothiane

3-chlorothiane (PubChem CID 11007967) has the molecular formula C5H9ClS and a molecular weight of 136.65 g/mol. Its IUPAC name is 3-chlorothiane.

Molecular Properties

Compound Name3-chlorothiane
PubChem CID11007967
Molecular FormulaC5H9ClS
Molecular Weight136.65 g/mol
Exact Mass136.01
IUPAC Name3-chlorothiane
SMILESClC1CCCSC1
InChIInChI=1S/C5H9ClS/c6-5-2-1-3-7-4-5/h5H,1-4H2
InChIKeyLNBIOSDSHTYQNL-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 3-chlorothiane?
The IUPAC name of 3-chlorothiane (CID 11007967) is 3-chlorothiane.
What is the SMILES notation for 3-chlorothiane?
The canonical SMILES for 3-chlorothiane is ClC1CCCSC1.
What is the InChIKey of 3-chlorothiane?
The InChIKey is LNBIOSDSHTYQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClS/c6-5-2-1-3-7-4-5/h5H,1-4H2.
What are the key properties of 3-chlorothiane?
3-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 3-chlorothiane is sourced from PubChem (CID 11007967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).