6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine

C12H28NO3PS — CID 176838194

IUPAC6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine
SMILESCC(C)NCCCCCCOP(O)(=S)OC(C)C
InChIInChI=1S/C12H28NO3PS/c1-11(2)13-9-7-5-6-8-10-15-17(14,18)16-12(3)4/h11-13H,5-10H2,1-4H3,(H,14,18)
InChIKeyZTCQWPJIZMMUMG-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.20
Rot. Bonds11

About 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine

6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine (PubChem CID 176838194) has the molecular formula C12H28NO3PS and a molecular weight of 297.40 g/mol. Its IUPAC name is 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine.

Molecular Properties

Compound Name6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine
PubChem CID176838194
Molecular FormulaC12H28NO3PS
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC Name6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine
SMILESCC(C)NCCCCCCOP(O)(=S)OC(C)C
InChIInChI=1S/C12H28NO3PS/c1-11(2)13-9-7-5-6-8-10-15-17(14,18)16-12(3)4/h11-13H,5-10H2,1-4H3,(H,14,18)
InChIKeyZTCQWPJIZMMUMG-UHFFFAOYSA-N
XLogP3.20
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hexadecyl-6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexanamide
CID 177289166
12-[hydroxy(methoxy)phosphinothioyl]oxy-N-methyldodecan-1-amine
CID 177366148
6-[hydroxy(methoxy)phosphinothioyl]oxy-N-methylhexan-1-amine
CID 177366153
N-[6-[methoxy(propan-2-yloxy)phosphinothioyl]oxyhexyl]-2-methylpropanamide;molecular hydrogen
CID 156747547
butoxy-hexoxy-hydroxy-sulfanylidene-λ5-phosphane
CID 89235788
10-[oxido(propan-2-yloxy)phosphinothioyl]oxydecan-1-ol
CID 140735035
5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-propan-2-ylpentan-1-amine
CID 104566618
5-(4-methylpentoxy)-N-propan-2-ylpentan-1-amine
CID 62457764
molecular hydrogen;N-propan-2-ylnonan-1-amine
CID 166461486
5-(3,5-dimethylcyclohexyl)oxy-N-propan-2-ylpentan-1-amine
CID 64731034
N'-methyl-N-propan-2-yl-N'-(2-propan-2-yloxyethyl)hexane-1,6-diamine
CID 81068386
4-pentoxy-N-propan-2-ylbutan-1-amine
CID 62449715

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine?
The IUPAC name of 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine (CID 176838194) is 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine.
What is the SMILES notation for 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine?
The canonical SMILES for 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine is CC(C)NCCCCCCOP(O)(=S)OC(C)C.
What is the InChIKey of 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine?
The InChIKey is ZTCQWPJIZMMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO3PS/c1-11(2)13-9-7-5-6-8-10-15-17(14,18)16-12(3)4/h11-13H,5-10H2,1-4H3,(H,14,18).
What are the key properties of 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine?
6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine has a molecular weight of 297.40 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine is sourced from PubChem (CID 176838194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).