2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine

C17H38NO2PS — CID 559681

IUPAC2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine
SMILESCCCCCCCCCCOP(C)(=O)SCCN(CC)CC
InChIInChI=1S/C17H38NO2PS/c1-5-8-9-10-11-12-13-14-16-20-21(4,19)22-17-15-18(6-2)7-3/h5-17H2,1-4H3
InChIKeyFATXKBYWVUNDBG-UHFFFAOYSA-N
MW351.54 g/mol
LogP6.04
Rot. Bonds16

About 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine

2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine (PubChem CID 559681) has the molecular formula C17H38NO2PS and a molecular weight of 351.54 g/mol. Its IUPAC name is 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine
PubChem CID559681
Molecular FormulaC17H38NO2PS
Molecular Weight351.54 g/mol
Exact Mass351.24
IUPAC Name2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine
SMILESCCCCCCCCCCOP(C)(=O)SCCN(CC)CC
InChIInChI=1S/C17H38NO2PS/c1-5-8-9-10-11-12-13-14-16-20-21(4,19)22-17-15-18(6-2)7-3/h5-17H2,1-4H3
InChIKeyFATXKBYWVUNDBG-UHFFFAOYSA-N
XLogP6.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
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

1-[butylsulfanyl(methyl)phosphoryl]oxybutane
CID 3084236
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
CID 88718866
1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
CID 88718944
1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane
CID 170848700
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089

Frequently Asked Questions

What is the IUPAC name of 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine?
The IUPAC name of 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine (CID 559681) is 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine is CCCCCCCCCCOP(C)(=O)SCCN(CC)CC.
What is the InChIKey of 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine?
The InChIKey is FATXKBYWVUNDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38NO2PS/c1-5-8-9-10-11-12-13-14-16-20-21(4,19)22-17-15-18(6-2)7-3/h5-17H2,1-4H3.
What are the key properties of 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine?
2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine has a molecular weight of 351.54 g/mol, XLogP of 6.04, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 559681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).