(7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol

C17H13BrO2S — CID 81128772

IUPAC(7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol
SMILESOC(c1ccc2c(c1)COC2)c1csc2c(Br)cccc12
InChIInChI=1S/C17H13BrO2S/c18-15-3-1-2-13-14(9-21-17(13)15)16(19)10-4-5-11-7-20-8-12(11)6-10/h1-6,9,16,19H,7-8H2
InChIKeyTXZBNJNKHRXCCX-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.78
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol

(7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol (PubChem CID 81128772) has the molecular formula C17H13BrO2S and a molecular weight of 361.26 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol
PubChem CID81128772
Molecular FormulaC17H13BrO2S
Molecular Weight361.26 g/mol
Exact Mass359.98
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol
SMILESOC(c1ccc2c(c1)COC2)c1csc2c(Br)cccc12
InChIInChI=1S/C17H13BrO2S/c18-15-3-1-2-13-14(9-21-17(13)15)16(19)10-4-5-11-7-20-8-12(11)6-10/h1-6,9,16,19H,7-8H2
InChIKeyTXZBNJNKHRXCCX-UHFFFAOYSA-N
XLogP4.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol (CID 81128772) is (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol is OC(c1ccc2c(c1)COC2)c1csc2c(Br)cccc12.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol?
The InChIKey is TXZBNJNKHRXCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2S/c18-15-3-1-2-13-14(9-21-17(13)15)16(19)10-4-5-11-7-20-8-12(11)6-10/h1-6,9,16,19H,7-8H2.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol?
(7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol has a molecular weight of 361.26 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanol is sourced from PubChem (CID 81128772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).