6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine

C15H17NS2 — CID 13128542

IUPAC6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine
SMILESCN1c2ccccc2SCCCC1c1cccs1
InChIInChI=1S/C15H17NS2/c1-16-12-6-2-3-8-14(12)17-10-4-7-13(16)15-9-5-11-18-15/h2-3,5-6,8-9,11,13H,4,7,10H2,1H3
InChIKeySIZOPDQGKDUVBG-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.81
Rot. Bonds1

About 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine

6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine (PubChem CID 13128542) has the molecular formula C15H17NS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine.

Molecular Properties

Compound Name6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine
PubChem CID13128542
Molecular FormulaC15H17NS2
Molecular Weight275.44 g/mol
Exact Mass275.08
IUPAC Name6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine
SMILESCN1c2ccccc2SCCCC1c1cccs1
InChIInChI=1S/C15H17NS2/c1-16-12-6-2-3-8-14(12)17-10-4-7-13(16)15-9-5-11-18-15/h2-3,5-6,8-9,11,13H,4,7,10H2,1H3
InChIKeySIZOPDQGKDUVBG-UHFFFAOYSA-N
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine?
The IUPAC name of 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine (CID 13128542) is 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine.
What is the SMILES notation for 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine?
The canonical SMILES for 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine is CN1c2ccccc2SCCCC1c1cccs1.
What is the InChIKey of 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine?
The InChIKey is SIZOPDQGKDUVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS2/c1-16-12-6-2-3-8-14(12)17-10-4-7-13(16)15-9-5-11-18-15/h2-3,5-6,8-9,11,13H,4,7,10H2,1H3.
What are the key properties of 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine?
6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine has a molecular weight of 275.44 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-thiophen-2-yl-2,3,4,5-tetrahydro-1,6-benzothiazocine is sourced from PubChem (CID 13128542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).