5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine

C7H11ClOS — CID 14551706

IUPAC5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine
SMILESCC1=C(CCCl)SCCO1
InChIInChI=1S/C7H11ClOS/c1-6-7(2-3-8)10-5-4-9-6/h2-5H2,1H3
InChIKeyZTSMBFSFKFEEHW-UHFFFAOYSA-N
MW178.68 g/mol
LogP2.61
Rot. Bonds2

About 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine

5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine (PubChem CID 14551706) has the molecular formula C7H11ClOS and a molecular weight of 178.68 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine
PubChem CID14551706
Molecular FormulaC7H11ClOS
Molecular Weight178.68 g/mol
Exact Mass178.02
IUPAC Name5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine
SMILESCC1=C(CCCl)SCCO1
InChIInChI=1S/C7H11ClOS/c1-6-7(2-3-8)10-5-4-9-6/h2-5H2,1H3
InChIKeyZTSMBFSFKFEEHW-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.68
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine?
The IUPAC name of 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine (CID 14551706) is 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine.
What is the SMILES notation for 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine?
The canonical SMILES for 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine is CC1=C(CCCl)SCCO1.
What is the InChIKey of 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine?
The InChIKey is ZTSMBFSFKFEEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClOS/c1-6-7(2-3-8)10-5-4-9-6/h2-5H2,1H3.
What are the key properties of 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine?
5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine has a molecular weight of 178.68 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-methyl-2,3-dihydro-1,4-oxathiine is sourced from PubChem (CID 14551706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).