2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane

C8H8BrClO2S — CID 82775617

IUPAC2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane
SMILESClCC1COC(c2cc(Br)cs2)O1
InChIInChI=1S/C8H8BrClO2S/c9-5-1-7(13-4-5)8-11-3-6(2-10)12-8/h1,4,6,8H,2-3H2
InChIKeyDVWHFVWPQRSOGF-UHFFFAOYSA-N
MW283.57 g/mol
LogP3.16
Rot. Bonds2

About 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane

2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane (PubChem CID 82775617) has the molecular formula C8H8BrClO2S and a molecular weight of 283.57 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane
PubChem CID82775617
Molecular FormulaC8H8BrClO2S
Molecular Weight283.57 g/mol
Exact Mass281.91
IUPAC Name2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane
SMILESClCC1COC(c2cc(Br)cs2)O1
InChIInChI=1S/C8H8BrClO2S/c9-5-1-7(13-4-5)8-11-3-6(2-10)12-8/h1,4,6,8H,2-3H2
InChIKeyDVWHFVWPQRSOGF-UHFFFAOYSA-N
XLogP3.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.57
LogP ≤ 53.16
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

(2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane
CID 97301275
2-(5-bromo-2-fluorophenyl)-4-(chloromethyl)-1,3-dioxolane
CID 82775367
2-(4-chloro-2-fluorophenyl)-4-(chloromethyl)-1,3-dioxolane
CID 114867994
5-chloro-2-[4-(chloromethyl)-1,3-dioxolan-2-yl]-1,3-thiazole
CID 107126095
4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane
CID 79022072
(2R,4R)-4-(chloromethyl)-2-(2-chlorophenyl)-1,3-dioxolane
CID 36690006
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
2-(4-chloro-3-fluorophenyl)-4-(chloromethyl)-1,3-dioxolane
CID 82776123
4-(chloromethyl)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 82776107
4-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)morpholine
CID 81210610
(2R,4R)-4-(chloromethyl)-2-(2-methoxyphenyl)-1,3-dioxolane
CID 36690087
5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-2-methoxyphenol
CID 82778659

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane?
The IUPAC name of 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane (CID 82775617) is 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane is ClCC1COC(c2cc(Br)cs2)O1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane?
The InChIKey is DVWHFVWPQRSOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO2S/c9-5-1-7(13-4-5)8-11-3-6(2-10)12-8/h1,4,6,8H,2-3H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane?
2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane has a molecular weight of 283.57 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-4-(chloromethyl)-1,3-dioxolane is sourced from PubChem (CID 82775617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).