2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene

C10H13BrCl2S — CID 79448344

IUPAC2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene
SMILESCCC(CCl)(CCl)Cc1sccc1Br
InChIInChI=1S/C10H13BrCl2S/c1-2-10(6-12,7-13)5-9-8(11)3-4-14-9/h3-4H,2,5-7H2,1H3
InChIKeyWGXXPNQRGSTQBB-UHFFFAOYSA-N
MW316.09 g/mol
LogP4.93
Rot. Bonds5

About 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene

2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene (PubChem CID 79448344) has the molecular formula C10H13BrCl2S and a molecular weight of 316.09 g/mol. Its IUPAC name is 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene.

Molecular Properties

Compound Name2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene
PubChem CID79448344
Molecular FormulaC10H13BrCl2S
Molecular Weight316.09 g/mol
Exact Mass313.93
IUPAC Name2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene
SMILESCCC(CCl)(CCl)Cc1sccc1Br
InChIInChI=1S/C10H13BrCl2S/c1-2-10(6-12,7-13)5-9-8(11)3-4-14-9/h3-4H,2,5-7H2,1H3
InChIKeyWGXXPNQRGSTQBB-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.09
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-2-[(3-bromothiophen-2-yl)methyl]butan-1-ol
CID 106508309
2-[2,2-bis(bromomethyl)pentyl]-3-bromothiophene
CID 79453126
3-bromo-2-(3-chloro-2-cyclopropyl-2-methylpropyl)thiophene
CID 83149751
2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
CID 79450444
3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene
CID 112571116
3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
CID 114164898
2-benzyl-1-(3-bromothiophen-2-yl)butan-2-ol
CID 79007567
2-[(3-bromothiophen-2-yl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566956
3-bromo-2-[2-(chloromethyl)-3-methylbutyl]thiophene
CID 66035672
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
1-(3-bromothiophen-2-yl)-2-phenylpropan-2-ol
CID 65147917
N-[2-[(3-bromothiophen-2-yl)methyl]-2-methylbutyl]cyclopropanamine
CID 62717986

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene?
The IUPAC name of 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene (CID 79448344) is 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene.
What is the SMILES notation for 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene?
The canonical SMILES for 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene is CCC(CCl)(CCl)Cc1sccc1Br.
What is the InChIKey of 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene?
The InChIKey is WGXXPNQRGSTQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrCl2S/c1-2-10(6-12,7-13)5-9-8(11)3-4-14-9/h3-4H,2,5-7H2,1H3.
What are the key properties of 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene?
2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene has a molecular weight of 316.09 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene is sourced from PubChem (CID 79448344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).