N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine

C13H28NO3PS — CID 18978140

IUPACN-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(C(C)C)C(N(C)CCOP(O)(O)=S)C1
InChIInChI=1S/C13H28NO3PS/c1-10(2)12-6-5-11(3)9-13(12)14(4)7-8-17-18(15,16)19/h10-13H,5-9H2,1-4H3,(H2,15,16,19)
InChIKeyAUBKENMITHNUSV-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.60
Rot. Bonds6

About N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine

N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine (PubChem CID 18978140) has the molecular formula C13H28NO3PS and a molecular weight of 309.41 g/mol. Its IUPAC name is N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine
PubChem CID18978140
Molecular FormulaC13H28NO3PS
Molecular Weight309.41 g/mol
Exact Mass309.15
IUPAC NameN-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(C(C)C)C(N(C)CCOP(O)(O)=S)C1
InChIInChI=1S/C13H28NO3PS/c1-10(2)12-6-5-11(3)9-13(12)14(4)7-8-17-18(15,16)19/h10-13H,5-9H2,1-4H3,(H2,15,16,19)
InChIKeyAUBKENMITHNUSV-UHFFFAOYSA-N
XLogP2.60
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine
CID 57320646
3-[2-ethoxyethyl(methyl)amino]-4-propan-2-ylcyclohexan-1-ol
CID 165496084
3-[3-ethoxypropyl(methyl)amino]-4-propan-2-ylcyclohexan-1-ol
CID 165490881
N-ethyl-N-(5-methyl-2-propan-2-ylcyclohexyl)acetamide
CID 16734901
2-(aminomethyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)cyclohexan-1-amine
CID 81058683
hydroxy-methoxy-(5-methyl-2-propan-2-ylcyclohexyl)oxy-sulfanylidene-λ5-phosphane
CID 102070240
cis-(2R,5S)-2-[2-methoxyethyl(methyl)amino]-5-methylcyclohexane-1-carbothialdehyde
CID 166914995
N-ethyl-N-(5-methyl-2-propan-2-ylcyclohexyl)formamide
CID 25195885
N-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)azetidin-3-amine
CID 66187048
2-[cyclopropyl-(5-methyl-2-propan-2-ylcyclohexyl)amino]acetic acid
CID 65057481
4-N-methyl-4-N-(5-methyl-2-propan-2-ylcyclohexyl)cyclohexane-1,4-diamine
CID 79121112
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978

Frequently Asked Questions

What is the IUPAC name of N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine?
The IUPAC name of N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine (CID 18978140) is N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine is CC1CCC(C(C)C)C(N(C)CCOP(O)(O)=S)C1.
What is the InChIKey of N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine?
The InChIKey is AUBKENMITHNUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO3PS/c1-10(2)12-6-5-11(3)9-13(12)14(4)7-8-17-18(15,16)19/h10-13H,5-9H2,1-4H3,(H2,15,16,19).
What are the key properties of N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine?
N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine has a molecular weight of 309.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dihydroxyphosphinothioyloxyethyl)-N,5-dimethyl-2-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 18978140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).