3-chloro-4-(2-propan-2-yloxyethyl)thiolane

C9H17ClOS — CID 83191253

IUPAC3-chloro-4-(2-propan-2-yloxyethyl)thiolane
SMILESCC(C)OCCC1CSCC1Cl
InChIInChI=1S/C9H17ClOS/c1-7(2)11-4-3-8-5-12-6-9(8)10/h7-9H,3-6H2,1-2H3
InChIKeySZGCPLBFTAGGMS-UHFFFAOYSA-N
MW208.75 g/mol
LogP2.77
Rot. Bonds4

About 3-chloro-4-(2-propan-2-yloxyethyl)thiolane

3-chloro-4-(2-propan-2-yloxyethyl)thiolane (PubChem CID 83191253) has the molecular formula C9H17ClOS and a molecular weight of 208.75 g/mol. Its IUPAC name is 3-chloro-4-(2-propan-2-yloxyethyl)thiolane.

Molecular Properties

Compound Name3-chloro-4-(2-propan-2-yloxyethyl)thiolane
PubChem CID83191253
Molecular FormulaC9H17ClOS
Molecular Weight208.75 g/mol
Exact Mass208.07
IUPAC Name3-chloro-4-(2-propan-2-yloxyethyl)thiolane
SMILESCC(C)OCCC1CSCC1Cl
InChIInChI=1S/C9H17ClOS/c1-7(2)11-4-3-8-5-12-6-9(8)10/h7-9H,3-6H2,1-2H3
InChIKeySZGCPLBFTAGGMS-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.75
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-4-(2-propan-2-yloxyethyl)thiolane?
The IUPAC name of 3-chloro-4-(2-propan-2-yloxyethyl)thiolane (CID 83191253) is 3-chloro-4-(2-propan-2-yloxyethyl)thiolane.
What is the SMILES notation for 3-chloro-4-(2-propan-2-yloxyethyl)thiolane?
The canonical SMILES for 3-chloro-4-(2-propan-2-yloxyethyl)thiolane is CC(C)OCCC1CSCC1Cl.
What is the InChIKey of 3-chloro-4-(2-propan-2-yloxyethyl)thiolane?
The InChIKey is SZGCPLBFTAGGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClOS/c1-7(2)11-4-3-8-5-12-6-9(8)10/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-chloro-4-(2-propan-2-yloxyethyl)thiolane?
3-chloro-4-(2-propan-2-yloxyethyl)thiolane has a molecular weight of 208.75 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-propan-2-yloxyethyl)thiolane is sourced from PubChem (CID 83191253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).