7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine

C9H10N2OS — CID 118281432

IUPAC7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine
SMILESO=Nc1ccc2c(c1)CNCCS2
InChIInChI=1S/C9H10N2OS/c12-11-8-1-2-9-7(5-8)6-10-3-4-13-9/h1-2,5,10H,3-4,6H2
InChIKeyQMUAHZDPONRPMC-UHFFFAOYSA-N
MW194.26 g/mol
LogP2.28
Rot. Bonds1

About 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine

7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine (PubChem CID 118281432) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine.

Molecular Properties

Compound Name7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine
PubChem CID118281432
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine
SMILESO=Nc1ccc2c(c1)CNCCS2
InChIInChI=1S/C9H10N2OS/c12-11-8-1-2-9-7(5-8)6-10-3-4-13-9/h1-2,5,10H,3-4,6H2
InChIKeyQMUAHZDPONRPMC-UHFFFAOYSA-N
XLogP2.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The IUPAC name of 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine (CID 118281432) is 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine.
What is the SMILES notation for 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The canonical SMILES for 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine is O=Nc1ccc2c(c1)CNCCS2.
What is the InChIKey of 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The InChIKey is QMUAHZDPONRPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c12-11-8-1-2-9-7(5-8)6-10-3-4-13-9/h1-2,5,10H,3-4,6H2.
What are the key properties of 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine?
7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine has a molecular weight of 194.26 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitroso-2,3,4,5-tetrahydro-1,4-benzothiazepine is sourced from PubChem (CID 118281432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).