[butylsulfanyl(dimethoxyphosphoryl)methyl]benzene

C13H21O3PS — CID 134988887

IUPAC[butylsulfanyl(dimethoxyphosphoryl)methyl]benzene
SMILESCCCCSC(c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C13H21O3PS/c1-4-5-11-18-13(17(14,15-2)16-3)12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3
InChIKeyYIHICHXCYWBINQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.70
Rot. Bonds8

About [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene

[butylsulfanyl(dimethoxyphosphoryl)methyl]benzene (PubChem CID 134988887) has the molecular formula C13H21O3PS and a molecular weight of 288.35 g/mol. Its IUPAC name is [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene.

Molecular Properties

Compound Name[butylsulfanyl(dimethoxyphosphoryl)methyl]benzene
PubChem CID134988887
Molecular FormulaC13H21O3PS
Molecular Weight288.35 g/mol
Exact Mass288.09
IUPAC Name[butylsulfanyl(dimethoxyphosphoryl)methyl]benzene
SMILESCCCCSC(c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C13H21O3PS/c1-4-5-11-18-13(17(14,15-2)16-3)12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3
InChIKeyYIHICHXCYWBINQ-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.70
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

2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
CID 63857542
[dimethoxyphosphoryl(nitroso)methyl]benzene
CID 56977499
tris(1-phenylhexyl) phosphate
CID 69250581
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
2-butylsulfanyl-N,N-diethyl-2-phenylacetamide
CID 112795257
(1R,2R)-1-dimethoxyphosphoryl-2-phenylpropan-1-ol
CID 125471602
2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile
CID 13392543
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
butyl diphenoxyphosphorylmethanedithioate
CID 12064349
methyl 2-phenylheptanoate
CID 143443478

Frequently Asked Questions

What is the IUPAC name of [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene?
The IUPAC name of [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene (CID 134988887) is [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene.
What is the SMILES notation for [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene?
The canonical SMILES for [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene is CCCCSC(c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene?
The InChIKey is YIHICHXCYWBINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O3PS/c1-4-5-11-18-13(17(14,15-2)16-3)12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3.
What are the key properties of [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene?
[butylsulfanyl(dimethoxyphosphoryl)methyl]benzene has a molecular weight of 288.35 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butylsulfanyl(dimethoxyphosphoryl)methyl]benzene is sourced from PubChem (CID 134988887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).