3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide

C11H12BrClO3S — CID 114772829

IUPAC3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CC(Br)C(OCc2ccccc2Cl)C1
InChIInChI=1S/C11H12BrClO3S/c12-9-6-17(14,15)7-11(9)16-5-8-3-1-2-4-10(8)13/h1-4,9,11H,5-7H2
InChIKeyNPPCIWXMJQKQQU-UHFFFAOYSA-N
MW339.64 g/mol
LogP2.42
Rot. Bonds3

About 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide

3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide (PubChem CID 114772829) has the molecular formula C11H12BrClO3S and a molecular weight of 339.64 g/mol. Its IUPAC name is 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide
PubChem CID114772829
Molecular FormulaC11H12BrClO3S
Molecular Weight339.64 g/mol
Exact Mass337.94
IUPAC Name3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CC(Br)C(OCc2ccccc2Cl)C1
InChIInChI=1S/C11H12BrClO3S/c12-9-6-17(14,15)7-11(9)16-5-8-3-1-2-4-10(8)13/h1-4,9,11H,5-7H2
InChIKeyNPPCIWXMJQKQQU-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene
CID 104675600
3-[(2-chlorophenyl)methoxy]-2-methoxycyclobutan-1-amine
CID 104674447
4-[(2-chlorophenyl)methoxy]pyrrolidin-3-ol
CID 63701872
2-[(2-chlorophenyl)methoxy]cyclopentane-1-carbonitrile
CID 43292471
(3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 138562996
(2-chlorophenyl)methyl trimethyl silicate
CID 174982412
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 90100839
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
2-[(2-chlorophenyl)methoxy]-4-ethylcyclohexane-1-carbonitrile
CID 43292468
(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093688
(2R)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093686
4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride
CID 91658712

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide (CID 114772829) is 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide is O=S1(=O)CC(Br)C(OCc2ccccc2Cl)C1.
What is the InChIKey of 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide?
The InChIKey is NPPCIWXMJQKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3S/c12-9-6-17(14,15)7-11(9)16-5-8-3-1-2-4-10(8)13/h1-4,9,11H,5-7H2.
What are the key properties of 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide?
3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide has a molecular weight of 339.64 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chlorophenyl)methoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 114772829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).