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

C14H11Cl2IO2S — CID 79684548

IUPAC7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Cl)c1csc(I)c1)OCCCO2
InChIInChI=1S/C14H11Cl2IO2S/c15-10-6-12-11(18-2-1-3-19-12)5-9(10)14(16)8-4-13(17)20-7-8/h4-7,14H,1-3H2
InChIKeyNMRHKCGDBKXYJF-UHFFFAOYSA-N
MW441.12 g/mol
LogP5.50
Rot. Bonds2

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

7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 79684548) has the molecular formula C14H11Cl2IO2S and a molecular weight of 441.12 g/mol. Its IUPAC name is 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID79684548
Molecular FormulaC14H11Cl2IO2S
Molecular Weight441.12 g/mol
Exact Mass439.89
IUPAC Name7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Cl)c1csc(I)c1)OCCCO2
InChIInChI=1S/C14H11Cl2IO2S/c15-10-6-12-11(18-2-1-3-19-12)5-9(10)14(16)8-4-13(17)20-7-8/h4-7,14H,1-3H2
InChIKeyNMRHKCGDBKXYJF-UHFFFAOYSA-N
XLogP5.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.12
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 114021610
7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684711
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
4-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-2-iodothiophene
CID 107477290
7-chloro-8-[chloro-(2-iodophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432946
8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964696
8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 79999400
6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 103404596
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 80644609
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433122

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 79684548) is 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Clc1cc2c(cc1C(Cl)c1csc(I)c1)OCCCO2.
What is the InChIKey of 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is NMRHKCGDBKXYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2IO2S/c15-10-6-12-11(18-2-1-3-19-12)5-9(10)14(16)8-4-13(17)20-7-8/h4-7,14H,1-3H2.
What are the key properties of 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 441.12 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 79684548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).