6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C14H11Cl3O2S — CID 103404596

IUPAC6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1csc(C(Cl)c2cc3c(cc2Cl)OCCO3)c1Cl
InChIInChI=1S/C14H11Cl3O2S/c1-7-6-20-14(12(7)16)13(17)8-4-10-11(5-9(8)15)19-3-2-18-10/h4-6,13H,2-3H2,1H3
InChIKeyCGXJAMKEQKSRRJ-UHFFFAOYSA-N
MW349.67 g/mol
LogP5.46
Rot. Bonds2

About 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 103404596) has the molecular formula C14H11Cl3O2S and a molecular weight of 349.67 g/mol. Its IUPAC name is 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID103404596
Molecular FormulaC14H11Cl3O2S
Molecular Weight349.67 g/mol
Exact Mass347.95
IUPAC Name6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1csc(C(Cl)c2cc3c(cc2Cl)OCCO3)c1Cl
InChIInChI=1S/C14H11Cl3O2S/c1-7-6-20-14(12(7)16)13(17)8-4-10-11(5-9(8)15)19-3-2-18-10/h4-6,13H,2-3H2,1H3
InChIKeyCGXJAMKEQKSRRJ-UHFFFAOYSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.67
LogP ≤ 55.46
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]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 114021610
6-chloro-7-[chloro-(5-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82874967
6-chloro-7-[chloro-(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086051
6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735
3-chloro-2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-4-methylthiophene
CID 103404581
2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404793
[(3-chloro-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 103408542
8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 79999400
2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404935
7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684548
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 103404596) is 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1csc(C(Cl)c2cc3c(cc2Cl)OCCO3)c1Cl.
What is the InChIKey of 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CGXJAMKEQKSRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3O2S/c1-7-6-20-14(12(7)16)13(17)8-4-10-11(5-9(8)15)19-3-2-18-10/h4-6,13H,2-3H2,1H3.
What are the key properties of 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 349.67 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 103404596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).