4-chloro-3-(3-ethylsulfanylpropyl)oxane

C10H19ClOS — CID 106471518

IUPAC4-chloro-3-(3-ethylsulfanylpropyl)oxane
SMILESCCSCCCC1COCCC1Cl
InChIInChI=1S/C10H19ClOS/c1-2-13-7-3-4-9-8-12-6-5-10(9)11/h9-10H,2-8H2,1H3
InChIKeyRPQMIPKYOQGBFB-UHFFFAOYSA-N
MW222.78 g/mol
LogP3.16
Rot. Bonds5

About 4-chloro-3-(3-ethylsulfanylpropyl)oxane

4-chloro-3-(3-ethylsulfanylpropyl)oxane (PubChem CID 106471518) has the molecular formula C10H19ClOS and a molecular weight of 222.78 g/mol. Its IUPAC name is 4-chloro-3-(3-ethylsulfanylpropyl)oxane.

Molecular Properties

Compound Name4-chloro-3-(3-ethylsulfanylpropyl)oxane
PubChem CID106471518
Molecular FormulaC10H19ClOS
Molecular Weight222.78 g/mol
Exact Mass222.08
IUPAC Name4-chloro-3-(3-ethylsulfanylpropyl)oxane
SMILESCCSCCCC1COCCC1Cl
InChIInChI=1S/C10H19ClOS/c1-2-13-7-3-4-9-8-12-6-5-10(9)11/h9-10H,2-8H2,1H3
InChIKeyRPQMIPKYOQGBFB-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butoxyethyl)-4-chlorooxane
CID 106471474
4-chloro-3-(chloromethyl)oxane
CID 55303155
4-chloro-3-(2-ethylbutyl)oxane
CID 106471430
3-(ethylsulfanylmethyl)oxolane
CID 130928771
3-ethylsulfanyl-1-(oxolan-3-yl)propan-1-ol
CID 116504528
4-chloro-3-(2-phenylmethoxyethyl)oxane
CID 130537120
2-(10-ethylsulfanyldecyl)oxane
CID 23326782
4-bromo-3-(2-methylsulfanylethyl)oxane
CID 106471751
4-bromo-3-heptyloxane
CID 106471599
4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane
CID 106471526
4-chloro-3-[(4-fluorophenyl)methyl]oxane
CID 106471377
N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 113474801

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-ethylsulfanylpropyl)oxane?
The IUPAC name of 4-chloro-3-(3-ethylsulfanylpropyl)oxane (CID 106471518) is 4-chloro-3-(3-ethylsulfanylpropyl)oxane.
What is the SMILES notation for 4-chloro-3-(3-ethylsulfanylpropyl)oxane?
The canonical SMILES for 4-chloro-3-(3-ethylsulfanylpropyl)oxane is CCSCCCC1COCCC1Cl.
What is the InChIKey of 4-chloro-3-(3-ethylsulfanylpropyl)oxane?
The InChIKey is RPQMIPKYOQGBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClOS/c1-2-13-7-3-4-9-8-12-6-5-10(9)11/h9-10H,2-8H2,1H3.
What are the key properties of 4-chloro-3-(3-ethylsulfanylpropyl)oxane?
4-chloro-3-(3-ethylsulfanylpropyl)oxane has a molecular weight of 222.78 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-ethylsulfanylpropyl)oxane is sourced from PubChem (CID 106471518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).