4H-5,1-benzothiazocine

C10H9NS — CID 70557698

IUPAC4H-5,1-benzothiazocine
SMILESC1=C/N=c2/ccccc2=CSC1
InChIInChI=1S/C10H9NS/c1-2-5-10-9(4-1)8-12-7-3-6-11-10/h1-6,8H,7H2/b6-3?,9-8?,11-10-
InChIKeyKKSGOBLPDRFILD-HDKFRDGXSA-N
MW175.26 g/mol
LogP1.30
Rot. Bonds

About 4H-5,1-benzothiazocine

4H-5,1-benzothiazocine (PubChem CID 70557698) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 4H-5,1-benzothiazocine.

Molecular Properties

Compound Name4H-5,1-benzothiazocine
PubChem CID70557698
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name4H-5,1-benzothiazocine
SMILESC1=C/N=c2/ccccc2=CSC1
InChIInChI=1S/C10H9NS/c1-2-5-10-9(4-1)8-12-7-3-6-11-10/h1-6,8H,7H2/b6-3?,9-8?,11-10-
InChIKeyKKSGOBLPDRFILD-HDKFRDGXSA-N
XLogP1.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4H-5,1-benzothiazocine?
The IUPAC name of 4H-5,1-benzothiazocine (CID 70557698) is 4H-5,1-benzothiazocine.
What is the SMILES notation for 4H-5,1-benzothiazocine?
The canonical SMILES for 4H-5,1-benzothiazocine is C1=C/N=c2/ccccc2=CSC1.
What is the InChIKey of 4H-5,1-benzothiazocine?
The InChIKey is KKSGOBLPDRFILD-HDKFRDGXSA-N. The full InChI is InChI=1S/C10H9NS/c1-2-5-10-9(4-1)8-12-7-3-6-11-10/h1-6,8H,7H2/b6-3?,9-8?,11-10-.
What are the key properties of 4H-5,1-benzothiazocine?
4H-5,1-benzothiazocine has a molecular weight of 175.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-5,1-benzothiazocine is sourced from PubChem (CID 70557698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).