(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone

C16H17BrOS — CID 81142341

IUPAC(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
SMILESO=C(c1csc2c(Br)cccc12)C1CCCCCC1
InChIInChI=1S/C16H17BrOS/c17-14-9-5-8-12-13(10-19-16(12)14)15(18)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2
InChIKeyGTUPZHRZGKIQPW-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.82
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone

(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone (PubChem CID 81142341) has the molecular formula C16H17BrOS and a molecular weight of 337.28 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
PubChem CID81142341
Molecular FormulaC16H17BrOS
Molecular Weight337.28 g/mol
Exact Mass336.02
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
SMILESO=C(c1csc2c(Br)cccc12)C1CCCCCC1
InChIInChI=1S/C16H17BrOS/c17-14-9-5-8-12-13(10-19-16(12)14)15(18)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2
InChIKeyGTUPZHRZGKIQPW-UHFFFAOYSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone (CID 81142341) is (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone is O=C(c1csc2c(Br)cccc12)C1CCCCCC1.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone?
The InChIKey is GTUPZHRZGKIQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrOS/c17-14-9-5-8-12-13(10-19-16(12)14)15(18)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone?
(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone has a molecular weight of 337.28 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone is sourced from PubChem (CID 81142341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).