3-(1-benzofuran-2-yl)-1,4-thiazepane

C13H15NOS — CID 66216793

IUPAC3-(1-benzofuran-2-yl)-1,4-thiazepane
SMILESc1ccc2oc(C3CSCCCN3)cc2c1
InChIInChI=1S/C13H15NOS/c1-2-5-12-10(4-1)8-13(15-12)11-9-16-7-3-6-14-11/h1-2,4-5,8,11,14H,3,6-7,9H2
InChIKeyGGEZEICUQBSYMI-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.20
Rot. Bonds1

About 3-(1-benzofuran-2-yl)-1,4-thiazepane

3-(1-benzofuran-2-yl)-1,4-thiazepane (PubChem CID 66216793) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1,4-thiazepane
PubChem CID66216793
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-(1-benzofuran-2-yl)-1,4-thiazepane
SMILESc1ccc2oc(C3CSCCCN3)cc2c1
InChIInChI=1S/C13H15NOS/c1-2-5-12-10(4-1)8-13(15-12)11-9-16-7-3-6-14-11/h1-2,4-5,8,11,14H,3,6-7,9H2
InChIKeyGGEZEICUQBSYMI-UHFFFAOYSA-N
XLogP3.20
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane
CID 66232168
3-naphthalen-2-yl-1,4-thiazepane
CID 66217047
2-(1-benzofuran-2-yl)-1,3-thiazolidine
CID 63898466
3-(2-bromophenyl)-1,4-thiazepane
CID 66219747
3-(2-chlorophenyl)-1,4-thiazepane
CID 66217043
3-(2-fluorophenyl)-1,4-thiazepane
CID 66219257
(4S)-4-(1-benzofuran-2-yl)oxathiazolidine 2,2-dioxide
CID 142711103
2-cyclopropyl-1-benzofuran
CID 12528043
3-(1-benzofuran-2-yl)-2-methylpyrrolidine
CID 63897339
(2S,4R)-4-(1-benzofuran-2-yl)-2-methylpiperidine
CID 70240753
5-(1-benzofuran-2-yl)pyrrolidine-2-carboxylic acid
CID 112693433
2-(1,3-benzodithiol-2-yl)-1-benzofuran
CID 102436432

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1,4-thiazepane?
The IUPAC name of 3-(1-benzofuran-2-yl)-1,4-thiazepane (CID 66216793) is 3-(1-benzofuran-2-yl)-1,4-thiazepane.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1,4-thiazepane?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1,4-thiazepane is c1ccc2oc(C3CSCCCN3)cc2c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1,4-thiazepane?
The InChIKey is GGEZEICUQBSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-2-5-12-10(4-1)8-13(15-12)11-9-16-7-3-6-14-11/h1-2,4-5,8,11,14H,3,6-7,9H2.
What are the key properties of 3-(1-benzofuran-2-yl)-1,4-thiazepane?
3-(1-benzofuran-2-yl)-1,4-thiazepane has a molecular weight of 233.34 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1,4-thiazepane is sourced from PubChem (CID 66216793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).