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

C16H17BrO3S — CID 65238690

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol
SMILESCc1cc(C(O)c2cc3c(cc2Br)OCCCO3)sc1C
InChIInChI=1S/C16H17BrO3S/c1-9-6-15(21-10(9)2)16(18)11-7-13-14(8-12(11)17)20-5-3-4-19-13/h6-8,16,18H,3-5H2,1-2H3
InChIKeyVWCDFCVVOKHQHW-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.37
Rot. Bonds2

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

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol (PubChem CID 65238690) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol
PubChem CID65238690
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol
SMILESCc1cc(C(O)c2cc3c(cc2Br)OCCCO3)sc1C
InChIInChI=1S/C16H17BrO3S/c1-9-6-15(21-10(9)2)16(18)11-7-13-14(8-12(11)17)20-5-3-4-19-13/h6-8,16,18H,3-5H2,1-2H3
InChIKeyVWCDFCVVOKHQHW-UHFFFAOYSA-N
XLogP4.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol (CID 65238690) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol is Cc1cc(C(O)c2cc3c(cc2Br)OCCCO3)sc1C.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol?
The InChIKey is VWCDFCVVOKHQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-9-6-15(21-10(9)2)16(18)11-7-13-14(8-12(11)17)20-5-3-4-19-13/h6-8,16,18H,3-5H2,1-2H3.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol has a molecular weight of 369.28 g/mol, XLogP of 4.37, 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)-(4,5-dimethylthiophen-2-yl)methanol is sourced from PubChem (CID 65238690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).