3-chloro-4-(2-phenoxyethyl)thiolane

C12H15ClOS — CID 83191550

IUPAC3-chloro-4-(2-phenoxyethyl)thiolane
SMILESClC1CSCC1CCOc1ccccc1
InChIInChI=1S/C12H15ClOS/c13-12-9-15-8-10(12)6-7-14-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyVLKQEUOKXTUNPB-UHFFFAOYSA-N
MW242.77 g/mol
LogP3.43
Rot. Bonds4

About 3-chloro-4-(2-phenoxyethyl)thiolane

3-chloro-4-(2-phenoxyethyl)thiolane (PubChem CID 83191550) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 3-chloro-4-(2-phenoxyethyl)thiolane.

Molecular Properties

Compound Name3-chloro-4-(2-phenoxyethyl)thiolane
PubChem CID83191550
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name3-chloro-4-(2-phenoxyethyl)thiolane
SMILESClC1CSCC1CCOc1ccccc1
InChIInChI=1S/C12H15ClOS/c13-12-9-15-8-10(12)6-7-14-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyVLKQEUOKXTUNPB-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(2-phenoxyethyl)thiolan-3-amine
CID 83196190
2-(5-tert-butyl-2-chlorocyclohexyl)ethoxybenzene
CID 63459706
3-(2-chlorocyclopentyl)propoxybenzene
CID 63461824
2-[(1S,2S)-2-(2-phenoxyethyl)cyclopropyl]acetic acid
CID 21109018
2-[(1R)-2-(2-phenoxyethyl)cyclopropyl]acetic acid
CID 142831319
(2R,3R)-2-methyl-3-(2-phenoxyethyl)piperazine
CID 70313625
3-(2-chloro-5-propan-2-ylcyclohexyl)propoxybenzene
CID 63471491
2-phenoxyethylmercury
CID 163598363
3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane
CID 83190076
2-(3-phenoxypropyl)oxirane
CID 23468414
N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine
CID 65024952
2-[2-(4-bromophenoxy)ethyl]-1-chloro-2,3-dihydro-1H-indene
CID 63459323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-phenoxyethyl)thiolane?
The IUPAC name of 3-chloro-4-(2-phenoxyethyl)thiolane (CID 83191550) is 3-chloro-4-(2-phenoxyethyl)thiolane.
What is the SMILES notation for 3-chloro-4-(2-phenoxyethyl)thiolane?
The canonical SMILES for 3-chloro-4-(2-phenoxyethyl)thiolane is ClC1CSCC1CCOc1ccccc1.
What is the InChIKey of 3-chloro-4-(2-phenoxyethyl)thiolane?
The InChIKey is VLKQEUOKXTUNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c13-12-9-15-8-10(12)6-7-14-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2.
What are the key properties of 3-chloro-4-(2-phenoxyethyl)thiolane?
3-chloro-4-(2-phenoxyethyl)thiolane has a molecular weight of 242.77 g/mol, XLogP of 3.43, 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-phenoxyethyl)thiolane is sourced from PubChem (CID 83191550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).