7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine

C15H14BrClO2S — CID 107964826

IUPAC7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Cl)c3csc(Br)c3)cc2OC1
InChIInChI=1S/C15H14BrClO2S/c1-9-6-18-12-3-2-10(4-13(12)19-7-9)15(17)11-5-14(16)20-8-11/h2-5,8-9,15H,6-7H2,1H3
InChIKeyNYERMNFONRJBCR-UHFFFAOYSA-N
MW373.70 g/mol
LogP5.25
Rot. Bonds2

About 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine

7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 107964826) has the molecular formula C15H14BrClO2S and a molecular weight of 373.70 g/mol. Its IUPAC name is 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID107964826
Molecular FormulaC15H14BrClO2S
Molecular Weight373.70 g/mol
Exact Mass371.96
IUPAC Name7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Cl)c3csc(Br)c3)cc2OC1
InChIInChI=1S/C15H14BrClO2S/c1-9-6-18-12-3-2-10(4-13(12)19-7-9)15(17)11-5-14(16)20-8-11/h2-5,8-9,15H,6-7H2,1H3
InChIKeyNYERMNFONRJBCR-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.70
LogP ≤ 55.25
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

7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 80537406
7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684711
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964828
7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828574
2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
CID 107964491
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
2-bromo-4-[chloro(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]thiophene
CID 114021592
2-bromo-4-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
CID 107964507
2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene
CID 107964496
2-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 107964882
5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one
CID 107964767
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 107964826) is 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is CC1COc2ccc(C(Cl)c3csc(Br)c3)cc2OC1.
What is the InChIKey of 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is NYERMNFONRJBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO2S/c1-9-6-18-12-3-2-10(4-13(12)19-7-9)15(17)11-5-14(16)20-8-11/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 373.70 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 107964826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).