1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol

C12H18N2OS — CID 163562353

IUPAC1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol
SMILESCC(S)c1ccc2c(n1)N(C(C)C)CCO2
InChIInChI=1S/C12H18N2OS/c1-8(2)14-6-7-15-11-5-4-10(9(3)16)13-12(11)14/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyFSHHPODQPLGYSE-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.68
Rot. Bonds2

About 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol

1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol (PubChem CID 163562353) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol.

Molecular Properties

Compound Name1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol
PubChem CID163562353
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol
SMILESCC(S)c1ccc2c(n1)N(C(C)C)CCO2
InChIInChI=1S/C12H18N2OS/c1-8(2)14-6-7-15-11-5-4-10(9(3)16)13-12(11)14/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyFSHHPODQPLGYSE-UHFFFAOYSA-N
XLogP2.68
TPSA25.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol?
The IUPAC name of 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol (CID 163562353) is 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol.
What is the SMILES notation for 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol?
The canonical SMILES for 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol is CC(S)c1ccc2c(n1)N(C(C)C)CCO2.
What is the InChIKey of 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol?
The InChIKey is FSHHPODQPLGYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8(2)14-6-7-15-11-5-4-10(9(3)16)13-12(11)14/h4-5,8-9,16H,6-7H2,1-3H3.
What are the key properties of 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol?
1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol has a molecular weight of 238.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)ethanethiol is sourced from PubChem (CID 163562353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).