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

C15H13Br2ClO2S — CID 80537406

IUPAC7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Cl)c3cc(Br)c(Br)s3)cc2OC1
InChIInChI=1S/C15H13Br2ClO2S/c1-8-6-19-11-3-2-9(4-12(11)20-7-8)14(18)13-5-10(16)15(17)21-13/h2-5,8,14H,6-7H2,1H3
InChIKeyIFDCMJPZOJTMHW-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.01
Rot. Bonds2

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

7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 80537406) has the molecular formula C15H13Br2ClO2S and a molecular weight of 452.60 g/mol. Its IUPAC name is 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID80537406
Molecular FormulaC15H13Br2ClO2S
Molecular Weight452.60 g/mol
Exact Mass449.87
IUPAC Name7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Cl)c3cc(Br)c(Br)s3)cc2OC1
InChIInChI=1S/C15H13Br2ClO2S/c1-8-6-19-11-3-2-9(4-12(11)20-7-8)14(18)13-5-10(16)15(17)21-13/h2-5,8,14H,6-7H2,1H3
InChIKeyIFDCMJPZOJTMHW-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.01
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-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964826
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 80535432
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964828
2,3-dibromo-5-[(6-bromonaphthalen-2-yl)-chloromethyl]thiophene
CID 115354369
2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80534425
[(4,5-dibromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydrazine
CID 105302953
6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 80538786

Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 80537406) is 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is CC1COc2ccc(C(Cl)c3cc(Br)c(Br)s3)cc2OC1.
What is the InChIKey of 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is IFDCMJPZOJTMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO2S/c1-8-6-19-11-3-2-9(4-12(11)20-7-8)14(18)13-5-10(16)15(17)21-13/h2-5,8,14H,6-7H2,1H3.
What are the key properties of 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 452.60 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 80537406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).