2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane

C11H13Br2ClOS — CID 80534126

IUPAC2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
SMILESClC(CCC1CCCO1)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H13Br2ClOS/c12-8-6-10(16-11(8)13)9(14)4-3-7-2-1-5-15-7/h6-7,9H,1-5H2
InChIKeyNGHAPGHOJLCJJZ-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.51
Rot. Bonds4

About 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane

2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane (PubChem CID 80534126) has the molecular formula C11H13Br2ClOS and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane.

Molecular Properties

Compound Name2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
PubChem CID80534126
Molecular FormulaC11H13Br2ClOS
Molecular Weight388.55 g/mol
Exact Mass385.87
IUPAC Name2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
SMILESClC(CCC1CCCO1)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H13Br2ClOS/c12-8-6-10(16-11(8)13)9(14)4-3-7-2-1-5-15-7/h6-7,9H,1-5H2
InChIKeyNGHAPGHOJLCJJZ-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.51
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

2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane
CID 102836770
1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 80533971
2-[3-chloro-3-(5-chlorothiophen-2-yl)propyl]oxane
CID 63950981
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614
1-(5-bromo-4-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
CID 79991199
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
2-[3-chloro-3-(3,5-dimethylthiophen-2-yl)propyl]oxane
CID 81157629
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydro-2-benzofuran
CID 65157835
1-(4-bromothiophen-2-yl)-4-(oxolan-2-yl)butan-2-amine
CID 115847784
2-[3-(2-bromophenyl)-4-chlorobutyl]oxolane
CID 79454250
1-(2,5-dibromothiophen-3-yl)-3-(oxan-2-yl)propan-1-amine
CID 63951729

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane?
The IUPAC name of 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane (CID 80534126) is 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane.
What is the SMILES notation for 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane?
The canonical SMILES for 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane is ClC(CCC1CCCO1)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane?
The InChIKey is NGHAPGHOJLCJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2ClOS/c12-8-6-10(16-11(8)13)9(14)4-3-7-2-1-5-15-7/h6-7,9H,1-5H2.
What are the key properties of 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane?
2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane has a molecular weight of 388.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane is sourced from PubChem (CID 80534126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).