7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C15H14BrClO2S — CID 79808947

IUPAC7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cscc1C(Cl)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H14BrClO2S/c1-9-7-20-8-11(9)15(17)10-5-13-14(6-12(10)16)19-4-2-3-18-13/h5-8,15H,2-4H2,1H3
InChIKeyZFNCWDWMRUVEDN-UHFFFAOYSA-N
MW373.70 g/mol
LogP5.31
Rot. Bonds2

About 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 79808947) has the molecular formula C15H14BrClO2S and a molecular weight of 373.70 g/mol. Its IUPAC name is 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID79808947
Molecular FormulaC15H14BrClO2S
Molecular Weight373.70 g/mol
Exact Mass371.96
IUPAC Name7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cscc1C(Cl)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H14BrClO2S/c1-9-7-20-8-11(9)15(17)10-5-13-14(6-12(10)16)19-4-2-3-18-13/h5-8,15H,2-4H2,1H3
InChIKeyZFNCWDWMRUVEDN-UHFFFAOYSA-N
XLogP5.31
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 ≤ 55.31
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-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 114822441
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333
8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 79999400
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol
CID 65238690
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114822442
6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107099079
7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441682

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 79808947) is 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Cc1cscc1C(Cl)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is ZFNCWDWMRUVEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO2S/c1-9-7-20-8-11(9)15(17)10-5-13-14(6-12(10)16)19-4-2-3-18-13/h5-8,15H,2-4H2,1H3.
What are the key properties of 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 373.70 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 79808947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).