2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane

C12H27O2PS2 — CID 66524256

IUPAC2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane
SMILESCCCC(C)SP(=O)(OCC)SC(C)CCC
InChIInChI=1S/C12H27O2PS2/c1-6-9-11(4)16-15(13,14-8-3)17-12(5)10-7-2/h11-12H,6-10H2,1-5H3
InChIKeyZLVZEXKVUAFEDN-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.97
Rot. Bonds10

About 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane

2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane (PubChem CID 66524256) has the molecular formula C12H27O2PS2 and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane.

Molecular Properties

Compound Name2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane
PubChem CID66524256
Molecular FormulaC12H27O2PS2
Molecular Weight298.45 g/mol
Exact Mass298.12
IUPAC Name2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane
SMILESCCCC(C)SP(=O)(OCC)SC(C)CCC
InChIInChI=1S/C12H27O2PS2/c1-6-9-11(4)16-15(13,14-8-3)17-12(5)10-7-2/h11-12H,6-10H2,1-5H3
InChIKeyZLVZEXKVUAFEDN-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
CID 22811655
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
1-[ethoxy(propylsulfanylmethylsulfanyl)phosphoryl]sulfanyl-2-methylpropane
CID 88780070
2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane
CID 13343966
ethyl 3-diethoxyphosphorylsulfanylbutanoate
CID 11335086
4-(diethoxyphosphorylmethyl)octane
CID 102507048
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
2-methyl-1-[methyl(2-methylpentoxy)phosphoryl]oxypentane
CID 566127
2-diethoxyphosphorylbutane
CID 2733649
1-diethoxyphosphorylethanamine
CID 5149858
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
diethyl hydrogen phosphate;sulfane
CID 88774651

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane?
The IUPAC name of 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane (CID 66524256) is 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane.
What is the SMILES notation for 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane?
The canonical SMILES for 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane is CCCC(C)SP(=O)(OCC)SC(C)CCC.
What is the InChIKey of 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane?
The InChIKey is ZLVZEXKVUAFEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O2PS2/c1-6-9-11(4)16-15(13,14-8-3)17-12(5)10-7-2/h11-12H,6-10H2,1-5H3.
What are the key properties of 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane?
2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane has a molecular weight of 298.45 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane is sourced from PubChem (CID 66524256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).