trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine

C14H32N2O4P2S2 — CID 15517377

IUPACtrans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine
SMILESCCOP(=S)(N[C@@H]1CCCC[C@H]1NP(=S)(OCC)OCC)OCC
InChIInChI=1S/C14H32N2O4P2S2/c1-5-17-21(23,18-6-2)15-13-11-9-10-12-14(13)16-22(24,19-7-3)20-8-4/h13-14H,5-12H2,1-4H3,(H,15,23)(H,16,24)/t13-,14-/m1/s1
InChIKeyIAQVCCJHMNRFJC-ZIAGYGMSSA-N
MW418.50 g/mol
LogP4.07
Rot. Bonds12

About trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine (PubChem CID 15517377) has the molecular formula C14H32N2O4P2S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine
PubChem CID15517377
Molecular FormulaC14H32N2O4P2S2
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Nametrans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine
SMILESCCOP(=S)(N[C@@H]1CCCC[C@H]1NP(=S)(OCC)OCC)OCC
InChIInChI=1S/C14H32N2O4P2S2/c1-5-17-21(23,18-6-2)15-13-11-9-10-12-14(13)16-22(24,19-7-3)20-8-4/h13-14H,5-12H2,1-4H3,(H,15,23)(H,16,24)/t13-,14-/m1/s1
InChIKeyIAQVCCJHMNRFJC-ZIAGYGMSSA-N
XLogP4.07
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-diethoxyphosphorylcyclopentanamine
CID 14195307
N-diethoxyphosphinothioylmethanamine
CID 759370
2-cyclopropylethyl-diethoxy-sulfanylidene-λ5-phosphane
CID 53392049
[(diethoxyphosphinothioylamino)-ethoxyphosphoryl]oxyethane
CID 86748481
cyclohexyl-(dichloromethyl)-ethoxy-sulfanylidene-lambda5-phosphane
CID 11864446
N-[(1S,2R)-2-aminocyclohexyl]-1-diethoxyphosphorylformamide
CID 87738917
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
N-[(cyclohexylamino)-methylphosphinothioyl]cyclohexanamine
CID 23412980
2-diethoxyphosphoryl-N-(2-hydroxycyclohexyl)acetamide
CID 86592928
N-ethoxy-2-methylcyclohexan-1-amine
CID 82709111
N'-cyclohexyl-N-[ethoxy(methylsulfanyl)phosphinothioyl]methanimidamide
CID 54130221
N-ethoxy-2-methoxycyclohexan-1-amine
CID 82710281

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine (CID 15517377) is trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine is CCOP(=S)(N[C@@H]1CCCC[C@H]1NP(=S)(OCC)OCC)OCC.
What is the InChIKey of trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine?
The InChIKey is IAQVCCJHMNRFJC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H32N2O4P2S2/c1-5-17-21(23,18-6-2)15-13-11-9-10-12-14(13)16-22(24,19-7-3)20-8-4/h13-14H,5-12H2,1-4H3,(H,15,23)(H,16,24)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine has a molecular weight of 418.50 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N,2-N-bis(diethoxyphosphinothioyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 15517377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).