2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane

C7H13ClOS2 — CID 568481

IUPAC2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane
SMILESCC1(CSCCCl)OCCS1
InChIInChI=1S/C7H13ClOS2/c1-7(6-10-4-2-8)9-3-5-11-7/h2-6H2,1H3
InChIKeyYZAJHUBVPSPYFS-UHFFFAOYSA-N
MW212.77 g/mol
LogP2.44
Rot. Bonds4

About 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane

2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane (PubChem CID 568481) has the molecular formula C7H13ClOS2 and a molecular weight of 212.77 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane.

Molecular Properties

Compound Name2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane
PubChem CID568481
Molecular FormulaC7H13ClOS2
Molecular Weight212.77 g/mol
Exact Mass212.01
IUPAC Name2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane
SMILESCC1(CSCCCl)OCCS1
InChIInChI=1S/C7H13ClOS2/c1-7(6-10-4-2-8)9-3-5-11-7/h2-6H2,1H3
InChIKeyYZAJHUBVPSPYFS-UHFFFAOYSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.77
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane?
The IUPAC name of 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane (CID 568481) is 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane.
What is the SMILES notation for 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane?
The canonical SMILES for 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane is CC1(CSCCCl)OCCS1.
What is the InChIKey of 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane?
The InChIKey is YZAJHUBVPSPYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClOS2/c1-7(6-10-4-2-8)9-3-5-11-7/h2-6H2,1H3.
What are the key properties of 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane?
2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane has a molecular weight of 212.77 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanylmethyl)-2-methyl-1,3-oxathiolane is sourced from PubChem (CID 568481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).