2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one

C16H25O3PS2 — CID 134978369

IUPAC2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one
SMILESCCCCC(SP(=S)(OCC)OCC)C(=O)c1ccccc1
InChIInChI=1S/C16H25O3PS2/c1-4-7-13-15(16(17)14-11-9-8-10-12-14)22-20(21,18-5-2)19-6-3/h8-12,15H,4-7,13H2,1-3H3
InChIKeyCRNNFUHBYYJXAI-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.46
Rot. Bonds11

About 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one

2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one (PubChem CID 134978369) has the molecular formula C16H25O3PS2 and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one.

Molecular Properties

Compound Name2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one
PubChem CID134978369
Molecular FormulaC16H25O3PS2
Molecular Weight360.48 g/mol
Exact Mass360.10
IUPAC Name2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one
SMILESCCCCC(SP(=S)(OCC)OCC)C(=O)c1ccccc1
InChIInChI=1S/C16H25O3PS2/c1-4-7-13-15(16(17)14-11-9-8-10-12-14)22-20(21,18-5-2)19-6-3/h8-12,15H,4-7,13H2,1-3H3
InChIKeyCRNNFUHBYYJXAI-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
CID 14740095
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one
CID 102057552
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-fluoro-1-phenylhexan-1-one
CID 165359070
2-pentyl-1-phenylheptan-1-one
CID 67882345
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-hydroxy-1,2-diphenylethanone
CID 88633467
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one?
The IUPAC name of 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one (CID 134978369) is 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one.
What is the SMILES notation for 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one?
The canonical SMILES for 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one is CCCCC(SP(=S)(OCC)OCC)C(=O)c1ccccc1.
What is the InChIKey of 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one?
The InChIKey is CRNNFUHBYYJXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O3PS2/c1-4-7-13-15(16(17)14-11-9-8-10-12-14)22-20(21,18-5-2)19-6-3/h8-12,15H,4-7,13H2,1-3H3.
What are the key properties of 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one?
2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one has a molecular weight of 360.48 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one is sourced from PubChem (CID 134978369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).