2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane

C12H23O3PS2 — CID 12966348

IUPAC2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane
SMILESC=CCCC1(P(=O)(OCC)OCC)SCCCS1
InChIInChI=1S/C12H23O3PS2/c1-4-7-9-12(17-10-8-11-18-12)16(13,14-5-2)15-6-3/h4H,1,5-11H2,2-3H3
InChIKeyLUGHLBOPIOSUAQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.74
Rot. Bonds8

About 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane

2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane (PubChem CID 12966348) has the molecular formula C12H23O3PS2 and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane.

Molecular Properties

Compound Name2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane
PubChem CID12966348
Molecular FormulaC12H23O3PS2
Molecular Weight310.42 g/mol
Exact Mass310.08
IUPAC Name2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane
SMILESC=CCCC1(P(=O)(OCC)OCC)SCCCS1
InChIInChI=1S/C12H23O3PS2/c1-4-7-9-12(17-10-8-11-18-12)16(13,14-5-2)15-6-3/h4H,1,5-11H2,2-3H3
InChIKeyLUGHLBOPIOSUAQ-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane 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

cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane
CID 58212706
1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine
CID 59127622
2,2-bis(pent-4-enyl)-1,3-dithiane
CID 132538518
2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine
CID 10638548
2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
CID 72737617
1,1-bis(diethoxyphosphoryl)cyclohexane
CID 14689987
2-benzyl-2-but-3-enyl-1,3-dithiane
CID 10858362
(1-diethoxyphosphoryl-2-methylidenecyclopropyl)phosphonic acid
CID 22212406
3-diethoxyphosphorylprop-1-ene
CID 573014
1,1-bis(diethoxyphosphoryl)-3-methyl-4-methylidenecyclopentane
CID 102483175
cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane
CID 123953131
ethoxy(undec-10-enyl)phosphinate
CID 71356470

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane?
The IUPAC name of 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane (CID 12966348) is 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane.
What is the SMILES notation for 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane?
The canonical SMILES for 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane is C=CCCC1(P(=O)(OCC)OCC)SCCCS1.
What is the InChIKey of 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane?
The InChIKey is LUGHLBOPIOSUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O3PS2/c1-4-7-9-12(17-10-8-11-18-12)16(13,14-5-2)15-6-3/h4H,1,5-11H2,2-3H3.
What are the key properties of 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane?
2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane has a molecular weight of 310.42 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane is sourced from PubChem (CID 12966348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).