2,5,5a,9a-tetrahydro-1,5-benzothiazepine

C9H11NS — CID 123707084

IUPAC2,5,5a,9a-tetrahydro-1,5-benzothiazepine
SMILESC1=CC2NC=CCSC2C=C1
InChIInChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-6,8-10H,7H2
InChIKeyCNTICLCYVLLOMW-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.70
Rot. Bonds

About 2,5,5a,9a-tetrahydro-1,5-benzothiazepine

2,5,5a,9a-tetrahydro-1,5-benzothiazepine (PubChem CID 123707084) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2,5,5a,9a-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2,5,5a,9a-tetrahydro-1,5-benzothiazepine
PubChem CID123707084
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2,5,5a,9a-tetrahydro-1,5-benzothiazepine
SMILESC1=CC2NC=CCSC2C=C1
InChIInChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-6,8-10H,7H2
InChIKeyCNTICLCYVLLOMW-UHFFFAOYSA-N
XLogP1.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5a,9a-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 2,5,5a,9a-tetrahydro-1,5-benzothiazepine (CID 123707084) is 2,5,5a,9a-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 2,5,5a,9a-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 2,5,5a,9a-tetrahydro-1,5-benzothiazepine is C1=CC2NC=CCSC2C=C1.
What is the InChIKey of 2,5,5a,9a-tetrahydro-1,5-benzothiazepine?
The InChIKey is CNTICLCYVLLOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-6,8-10H,7H2.
What are the key properties of 2,5,5a,9a-tetrahydro-1,5-benzothiazepine?
2,5,5a,9a-tetrahydro-1,5-benzothiazepine has a molecular weight of 165.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5a,9a-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 123707084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).