(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol

C15H15BrO3S — CID 61087646

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol
SMILESCc1ccsc1C(O)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H15BrO3S/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14,17H,2,4-5H2,1H3
InChIKeyFXJLSYZTUDBUTG-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.06
Rot. Bonds2

About (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol (PubChem CID 61087646) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol
PubChem CID61087646
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol
SMILESCc1ccsc1C(O)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H15BrO3S/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14,17H,2,4-5H2,1H3
InChIKeyFXJLSYZTUDBUTG-UHFFFAOYSA-N
XLogP4.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
CID 61087644
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CID 65238690
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 43492641
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol
CID 106855349
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964177
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
CID 61087648
(4,5-dibromofuran-2-yl)-(3-methylthiophen-2-yl)methanol
CID 79990863
(3-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methanol
CID 64985208
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441237
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol
CID 63195028
(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 55238404

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol (CID 61087646) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol is Cc1ccsc1C(O)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol?
The InChIKey is FXJLSYZTUDBUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14,17H,2,4-5H2,1H3.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol has a molecular weight of 355.25 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol is sourced from PubChem (CID 61087646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).