2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol

C10H19NO2S — CID 170139386

IUPAC2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol
SMILESCC(C)(S)C12COCCN1CCOC2
InChIInChI=1S/C10H19NO2S/c1-9(2,14)10-7-12-5-3-11(10)4-6-13-8-10/h14H,3-8H2,1-2H3
InChIKeyISDUJASPIPZBHA-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.80
Rot. Bonds1

About 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol

2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol (PubChem CID 170139386) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol
PubChem CID170139386
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol
SMILESCC(C)(S)C12COCCN1CCOC2
InChIInChI=1S/C10H19NO2S/c1-9(2,14)10-7-12-5-3-11(10)4-6-13-8-10/h14H,3-8H2,1-2H3
InChIKeyISDUJASPIPZBHA-UHFFFAOYSA-N
XLogP0.80
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylpropane-2-thiol
CID 139318537
9a-methyl-1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazine;ethane
CID 170624050
3,4-diethyl-3-methylmorpholine
CID 127682047
(9aR)-8,9a-dimethyl-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazine
CID 143189502
8a-(2-methylpropyl)-1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazine
CID 166818663
5-methyl-8-oxa-5-azaspiro[3.5]nonane
CID 130359992
1-tert-butyl-7-oxa-1-azaspiro[4.4]nonane
CID 130211344
4-(1-morpholin-4-ylcyclopropyl)morpholine
CID 121219677
2,2-dimethyl-1-(1-morpholin-4-ylcyclopentyl)propan-1-one
CID 79057514
1-(3,3-dimethylmorpholin-4-yl)ethanol
CID 141129564
1-(3,3-dimethylmorpholin-4-yl)-N,2-dimethylpropan-2-amine
CID 62846220
4-ethyl-3-methoxy-3-propylmorpholine
CID 162222691

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol?
The IUPAC name of 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol (CID 170139386) is 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol.
What is the SMILES notation for 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol?
The canonical SMILES for 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol is CC(C)(S)C12COCCN1CCOC2.
What is the InChIKey of 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol?
The InChIKey is ISDUJASPIPZBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2,14)10-7-12-5-3-11(10)4-6-13-8-10/h14H,3-8H2,1-2H3.
What are the key properties of 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol?
2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol has a molecular weight of 217.33 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,9-hexahydro-[1,4]oxazino[3,4-c][1,4]oxazin-9a-yl)propane-2-thiol is sourced from PubChem (CID 170139386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).