(4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione

C8H11NOS — CID 13460087

IUPAC(4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione
SMILESS=C1N[C@@H]2CC=CC[C@@H]2CO1
InChIInChI=1S/C8H11NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h1-2,6-7H,3-5H2,(H,9,11)/t6-,7-/m1/s1
InChIKeyZLQYJSOIAHWDPI-RNFRBKRXSA-N
MW169.25 g/mol
LogP1.23
Rot. Bonds

About (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione

(4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione (PubChem CID 13460087) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name(4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione
PubChem CID13460087
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name(4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione
SMILESS=C1N[C@@H]2CC=CC[C@@H]2CO1
InChIInChI=1S/C8H11NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h1-2,6-7H,3-5H2,(H,9,11)/t6-,7-/m1/s1
InChIKeyZLQYJSOIAHWDPI-RNFRBKRXSA-N
XLogP1.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione?
The IUPAC name of (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione (CID 13460087) is (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione.
What is the SMILES notation for (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione?
The canonical SMILES for (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione is S=C1N[C@@H]2CC=CC[C@@H]2CO1.
What is the InChIKey of (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione?
The InChIKey is ZLQYJSOIAHWDPI-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H11NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h1-2,6-7H,3-5H2,(H,9,11)/t6-,7-/m1/s1.
What are the key properties of (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione?
(4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione has a molecular weight of 169.25 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione is sourced from PubChem (CID 13460087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).