(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol

C13H11BrO3S — CID 106601107

IUPAC(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
SMILESOC(c1occc1Br)C1CSc2ccccc2O1
InChIInChI=1S/C13H11BrO3S/c14-8-5-6-16-13(8)12(15)10-7-18-11-4-2-1-3-9(11)17-10/h1-6,10,12,15H,7H2
InChIKeyMFAKTOHRQREWHX-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.63
Rot. Bonds2

About (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol

(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol (PubChem CID 106601107) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol.

Molecular Properties

Compound Name(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
PubChem CID106601107
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
SMILESOC(c1occc1Br)C1CSc2ccccc2O1
InChIInChI=1S/C13H11BrO3S/c14-8-5-6-16-13(8)12(15)10-7-18-11-4-2-1-3-9(11)17-10/h1-6,10,12,15H,7H2
InChIKeyMFAKTOHRQREWHX-UHFFFAOYSA-N
XLogP3.63
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 176425828
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1-(3-Bromofuran-2-yl)-2-(3-fluorophenyl)sulfanylethanol
CID 66070412
1-(3-Bromofuran-2-yl)-2-(4-fluorophenyl)sulfanylethanol
CID 66072415
1-(Furan-2-yl)-3-phenylsulfanylbut-3-en-1-ol
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1-(Furan-2-yl)-2-phenylsulfanylethanol
CID 60752021
2-(3-Bromothiophen-2-yl)-1-(furan-2-yl)ethanol
CID 62715963
1-(3-Bromofuran-2-yl)-3-methylsulfanylpropan-1-ol
CID 63942227
(3-Bromofuran-2-yl)-thiophen-2-ylmethanol
CID 63943591
1-(3-Bromofuran-2-yl)-2-thiophen-2-ylethanol
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1-(3-Bromofuran-2-yl)-2-cyclohexylsulfanylethanol
CID 65139895

Frequently Asked Questions

What is the IUPAC name of (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The IUPAC name of (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol (CID 106601107) is (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol.
What is the SMILES notation for (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The canonical SMILES for (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol is OC(c1occc1Br)C1CSc2ccccc2O1.
What is the InChIKey of (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The InChIKey is MFAKTOHRQREWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c14-8-5-6-16-13(8)12(15)10-7-18-11-4-2-1-3-9(11)17-10/h1-6,10,12,15H,7H2.
What are the key properties of (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol has a molecular weight of 327.20 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol is sourced from PubChem (CID 106601107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).