2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate

C18H28N2O2S4 — CID 145372138

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate
SMILESS=C(SSC(=S)N1CCOC2CCCCC21)N1CCOC2CCCCC21
InChIInChI=1S/C18H28N2O2S4/c23-17(19-9-11-21-15-7-3-1-5-13(15)19)25-26-18(24)20-10-12-22-16-8-4-2-6-14(16)20/h13-16H,1-12H2
InChIKeyGTLRTGBGRYQSAJ-UHFFFAOYSA-N
MW432.70 g/mol
LogP4.22
Rot. Bonds

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate (PubChem CID 145372138) has the molecular formula C18H28N2O2S4 and a molecular weight of 432.70 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate
PubChem CID145372138
Molecular FormulaC18H28N2O2S4
Molecular Weight432.70 g/mol
Exact Mass432.10
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate
SMILESS=C(SSC(=S)N1CCOC2CCCCC21)N1CCOC2CCCCC21
InChIInChI=1S/C18H28N2O2S4/c23-17(19-9-11-21-15-7-3-1-5-13(15)19)25-26-18(24)20-10-12-22-16-8-4-2-6-14(16)20/h13-16H,1-12H2
InChIKeyGTLRTGBGRYQSAJ-UHFFFAOYSA-N
XLogP4.22
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 95573600
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(cyclopentyl)methanimine
CID 63176563
N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide
CID 115590645
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 99782883
N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
CID 113224056
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 120975238
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103978400
chloromethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxylate
CID 164660396

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate (CID 145372138) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate is S=C(SSC(=S)N1CCOC2CCCCC21)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate?
The InChIKey is GTLRTGBGRYQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S4/c23-17(19-9-11-21-15-7-3-1-5-13(15)19)25-26-18(24)20-10-12-22-16-8-4-2-6-14(16)20/h13-16H,1-12H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate has a molecular weight of 432.70 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate is sourced from PubChem (CID 145372138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).