4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid

C9H14N2O2S — CID 57475820

IUPAC4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid
SMILESO=C(O)NC1=NC2CCCCC2CS1
InChIInChI=1S/C9H14N2O2S/c12-9(13)11-8-10-7-4-2-1-3-6(7)5-14-8/h6-7H,1-5H2,(H,10,11)(H,12,13)
InChIKeyBPJCMNZEFGEKKO-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.92
Rot. Bonds

About 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid

4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid (PubChem CID 57475820) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid.

Molecular Properties

Compound Name4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid
PubChem CID57475820
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid
SMILESO=C(O)NC1=NC2CCCCC2CS1
InChIInChI=1S/C9H14N2O2S/c12-9(13)11-8-10-7-4-2-1-3-6(7)5-14-8/h6-7H,1-5H2,(H,10,11)(H,12,13)
InChIKeyBPJCMNZEFGEKKO-UHFFFAOYSA-N
XLogP1.92
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid?
The IUPAC name of 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid (CID 57475820) is 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid.
What is the SMILES notation for 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid?
The canonical SMILES for 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid is O=C(O)NC1=NC2CCCCC2CS1.
What is the InChIKey of 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid?
The InChIKey is BPJCMNZEFGEKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c12-9(13)11-8-10-7-4-2-1-3-6(7)5-14-8/h6-7H,1-5H2,(H,10,11)(H,12,13).
What are the key properties of 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid?
4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid has a molecular weight of 214.29 g/mol, XLogP of 1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid is sourced from PubChem (CID 57475820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).