bis(acetylsulfanyl)methyl-tributylphosphanium

C17H34O2PS2+ — CID 10573102

IUPACbis(acetylsulfanyl)methyl-tributylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)C(SC(C)=O)SC(C)=O
InChIInChI=1S/C17H34O2PS2/c1-6-9-12-20(13-10-7-2,14-11-8-3)17(21-15(4)18)22-16(5)19/h17H,6-14H2,1-5H3/q+1
InChIKeyKTPLFWVGHBQYRK-UHFFFAOYSA-N
MW365.57 g/mol
LogP6.25
Rot. Bonds12

About bis(acetylsulfanyl)methyl-tributylphosphanium

bis(acetylsulfanyl)methyl-tributylphosphanium (PubChem CID 10573102) has the molecular formula C17H34O2PS2+ and a molecular weight of 365.57 g/mol. Its IUPAC name is bis(acetylsulfanyl)methyl-tributylphosphanium.

Molecular Properties

Compound Namebis(acetylsulfanyl)methyl-tributylphosphanium
PubChem CID10573102
Molecular FormulaC17H34O2PS2+
Molecular Weight365.57 g/mol
Exact Mass365.17
IUPAC Namebis(acetylsulfanyl)methyl-tributylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)C(SC(C)=O)SC(C)=O
InChIInChI=1S/C17H34O2PS2/c1-6-9-12-20(13-10-7-2,14-11-8-3)17(21-15(4)18)22-16(5)19/h17H,6-14H2,1-5H3/q+1
InChIKeyKTPLFWVGHBQYRK-UHFFFAOYSA-N
XLogP6.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze bis(acetylsulfanyl)methyl-tributylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-heptan-3-yl ethanethioate
CID 135010806
S-[(4R)-2-oxooctan-4-yl] ethanethioate
CID 177496726
S-pentadecan-7-yl ethanethioate
CID 171608325
S-[(3R)-1-methoxyheptan-3-yl] ethanethioate
CID 12009859
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-acetylsulfanyloctanoic acid
CID 87865763
3-ethylsulfanylheptan-2-one
CID 15473446
hexan-2-ylsulfanylformic acid
CID 139771478
acetic acid;nonan-5-ol
CID 53445479
2-butylpropanediamide
CID 2317243
CID 172720711
CID 172720711
antimony(5+);pentakis(2-sulfanylhexanoate)
CID 173438016

Frequently Asked Questions

What is the IUPAC name of bis(acetylsulfanyl)methyl-tributylphosphanium?
The IUPAC name of bis(acetylsulfanyl)methyl-tributylphosphanium (CID 10573102) is bis(acetylsulfanyl)methyl-tributylphosphanium.
What is the SMILES notation for bis(acetylsulfanyl)methyl-tributylphosphanium?
The canonical SMILES for bis(acetylsulfanyl)methyl-tributylphosphanium is CCCC[P+](CCCC)(CCCC)C(SC(C)=O)SC(C)=O.
What is the InChIKey of bis(acetylsulfanyl)methyl-tributylphosphanium?
The InChIKey is KTPLFWVGHBQYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2PS2/c1-6-9-12-20(13-10-7-2,14-11-8-3)17(21-15(4)18)22-16(5)19/h17H,6-14H2,1-5H3/q+1.
What are the key properties of bis(acetylsulfanyl)methyl-tributylphosphanium?
bis(acetylsulfanyl)methyl-tributylphosphanium has a molecular weight of 365.57 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetylsulfanyl)methyl-tributylphosphanium is sourced from PubChem (CID 10573102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).