7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine

C8H10INS — CID 139526477

IUPAC7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine
SMILESIC1=CC2SCNCC2C=C1
InChIInChI=1S/C8H10INS/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-3,6,8,10H,4-5H2
InChIKeyQFTTXBJZQQCIGI-UHFFFAOYSA-N
MW279.15 g/mol
LogP2.15
Rot. Bonds

About 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine

7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine (PubChem CID 139526477) has the molecular formula C8H10INS and a molecular weight of 279.15 g/mol. Its IUPAC name is 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine.

Molecular Properties

Compound Name7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine
PubChem CID139526477
Molecular FormulaC8H10INS
Molecular Weight279.15 g/mol
Exact Mass278.96
IUPAC Name7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine
SMILESIC1=CC2SCNCC2C=C1
InChIInChI=1S/C8H10INS/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-3,6,8,10H,4-5H2
InChIKeyQFTTXBJZQQCIGI-UHFFFAOYSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine?
The IUPAC name of 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine (CID 139526477) is 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine.
What is the SMILES notation for 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine?
The canonical SMILES for 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine is IC1=CC2SCNCC2C=C1.
What is the InChIKey of 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine?
The InChIKey is QFTTXBJZQQCIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INS/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-3,6,8,10H,4-5H2.
What are the key properties of 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine?
7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine has a molecular weight of 279.15 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine is sourced from PubChem (CID 139526477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).