2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine

C14H30NO3PS — CID 57320646

IUPAC2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine
SMILESCC1CCC(C(C)C)C(OP(O)(=S)OCCN(C)C)C1
InChIInChI=1S/C14H30NO3PS/c1-11(2)13-7-6-12(3)10-14(13)18-19(16,20)17-9-8-15(4)5/h11-14H,6-10H2,1-5H3,(H,16,20)
InChIKeyUMPFBGIVKIDSHS-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.26
Rot. Bonds7

About 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine

2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine (PubChem CID 57320646) has the molecular formula C14H30NO3PS and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine
PubChem CID57320646
Molecular FormulaC14H30NO3PS
Molecular Weight323.44 g/mol
Exact Mass323.17
IUPAC Name2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine
SMILESCC1CCC(C(C)C)C(OP(O)(=S)OCCN(C)C)C1
InChIInChI=1S/C14H30NO3PS/c1-11(2)13-7-6-12(3)10-14(13)18-19(16,20)17-9-8-15(4)5/h11-14H,6-10H2,1-5H3,(H,16,20)
InChIKeyUMPFBGIVKIDSHS-UHFFFAOYSA-N
XLogP3.26
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-methoxy-(5-methyl-2-propan-2-ylcyclohexyl)oxy-sulfanylidene-λ5-phosphane
CID 102070240
N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine
CID 18978140
[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane
CID 11457094
2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate
CID 54281799
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
CID 54119875
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
2-(dimethylamino)ethyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
CID 58592313
methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
CID 11190116

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine (CID 57320646) is 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine is CC1CCC(C(C)C)C(OP(O)(=S)OCCN(C)C)C1.
What is the InChIKey of 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine?
The InChIKey is UMPFBGIVKIDSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO3PS/c1-11(2)13-7-6-12(3)10-14(13)18-19(16,20)17-9-8-15(4)5/h11-14H,6-10H2,1-5H3,(H,16,20).
What are the key properties of 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine?
2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine has a molecular weight of 323.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 57320646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).