butyl diphenoxyphosphorylmethanedithioate

C17H19O3PS2 — CID 12064349

IUPACbutyl diphenoxyphosphorylmethanedithioate
SMILESCCCCSC(=S)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H19O3PS2/c1-2-3-14-23-17(22)21(18,19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyNCAZKIKOOPMVOS-UHFFFAOYSA-N
MW366.44 g/mol
LogP6.16
Rot. Bonds8

About butyl diphenoxyphosphorylmethanedithioate

butyl diphenoxyphosphorylmethanedithioate (PubChem CID 12064349) has the molecular formula C17H19O3PS2 and a molecular weight of 366.44 g/mol. Its IUPAC name is butyl diphenoxyphosphorylmethanedithioate.

Molecular Properties

Compound Namebutyl diphenoxyphosphorylmethanedithioate
PubChem CID12064349
Molecular FormulaC17H19O3PS2
Molecular Weight366.44 g/mol
Exact Mass366.05
IUPAC Namebutyl diphenoxyphosphorylmethanedithioate
SMILESCCCCSC(=S)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H19O3PS2/c1-2-3-14-23-17(22)21(18,19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyNCAZKIKOOPMVOS-UHFFFAOYSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl benzenecarbodithioate
CID 578502
phenoxy(undecyl)phosphinic acid
CID 87383274
[butyl(propyl)phosphoryl]oxybenzene
CID 23081695
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
(octylamino) diphenyl phosphate
CID 23023277
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
diphenyl hydrogen phosphate;hept-2-ene
CID 160671397
[[(E)-hex-1-enyl]-phenoxyphosphoryl]oxybenzene
CID 134934628
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320

Frequently Asked Questions

What is the IUPAC name of butyl diphenoxyphosphorylmethanedithioate?
The IUPAC name of butyl diphenoxyphosphorylmethanedithioate (CID 12064349) is butyl diphenoxyphosphorylmethanedithioate.
What is the SMILES notation for butyl diphenoxyphosphorylmethanedithioate?
The canonical SMILES for butyl diphenoxyphosphorylmethanedithioate is CCCCSC(=S)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of butyl diphenoxyphosphorylmethanedithioate?
The InChIKey is NCAZKIKOOPMVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O3PS2/c1-2-3-14-23-17(22)21(18,19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3.
What are the key properties of butyl diphenoxyphosphorylmethanedithioate?
butyl diphenoxyphosphorylmethanedithioate has a molecular weight of 366.44 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl diphenoxyphosphorylmethanedithioate is sourced from PubChem (CID 12064349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).