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

C13H10Cl2O2S — CID 80530414

IUPAC6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccsc1C(Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H10Cl2O2S/c14-9-3-6-18-13(9)12(15)8-1-2-10-11(7-8)17-5-4-16-10/h1-3,6-7,12H,4-5H2
InChIKeyBMJRTEWPNUZWGZ-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.50
Rot. Bonds2

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

6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 80530414) has the molecular formula C13H10Cl2O2S and a molecular weight of 301.19 g/mol. Its IUPAC name is 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID80530414
Molecular FormulaC13H10Cl2O2S
Molecular Weight301.19 g/mol
Exact Mass299.98
IUPAC Name6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccsc1C(Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H10Cl2O2S/c14-9-3-6-18-13(9)12(15)8-1-2-10-11(7-8)17-5-4-16-10/h1-3,6-7,12H,4-5H2
InChIKeyBMJRTEWPNUZWGZ-UHFFFAOYSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.50
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

6-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434010
6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 55238404
6-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82772655
7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684711
3-chloro-2-[chloro-(4-iodophenyl)methyl]thiophene
CID 80530382
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 81476818
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
6-[chloro-(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 61084680
5-[chloro-(3-ethylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79975052
3-chloro-2-[chloro-(4-phenylphenyl)methyl]thiophene
CID 80641280

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 80530414) is 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is Clc1ccsc1C(Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is BMJRTEWPNUZWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O2S/c14-9-3-6-18-13(9)12(15)8-1-2-10-11(7-8)17-5-4-16-10/h1-3,6-7,12H,4-5H2.
What are the key properties of 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 301.19 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 80530414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).