butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate

C20H40O9P2S2 — CID 123379687

IUPACbutyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate
SMILESCCCCOC(=O)C(C)C(C)CC(CC(SC(=S)OCC)P(=O)(OC)OC)P(=O)(OC)OC
InChIInChI=1S/C20H40O9P2S2/c1-9-11-12-29-19(21)16(4)15(3)13-17(30(22,24-5)25-6)14-18(31(23,26-7)27-8)33-20(32)28-10-2/h15-18H,9-14H2,1-8H3
InChIKeyBFACOFFVYPAXTH-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.10
Rot. Bonds17

About butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate

butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate (PubChem CID 123379687) has the molecular formula C20H40O9P2S2 and a molecular weight of 550.61 g/mol. Its IUPAC name is butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate.

Molecular Properties

Compound Namebutyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate
PubChem CID123379687
Molecular FormulaC20H40O9P2S2
Molecular Weight550.61 g/mol
Exact Mass550.16
IUPAC Namebutyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate
SMILESCCCCOC(=O)C(C)C(C)CC(CC(SC(=S)OCC)P(=O)(OC)OC)P(=O)(OC)OC
InChIInChI=1S/C20H40O9P2S2/c1-9-11-12-29-19(21)16(4)15(3)13-17(30(22,24-5)25-6)14-18(31(23,26-7)27-8)33-20(32)28-10-2/h15-18H,9-14H2,1-8H3
InChIKeyBFACOFFVYPAXTH-UHFFFAOYSA-N
XLogP6.10
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate with MolForge

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Related Compounds

octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612070
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
butyl 2-ethanethioylsulfanylpropanoate
CID 20760685
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
ethyl 2,3-dimethylpentanoate
CID 55255239
2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 2-ethoxycarbothioylsulfanylpropanoate
CID 59620828
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628

Frequently Asked Questions

What is the IUPAC name of butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate?
The IUPAC name of butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate (CID 123379687) is butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate.
What is the SMILES notation for butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate?
The canonical SMILES for butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate is CCCCOC(=O)C(C)C(C)CC(CC(SC(=S)OCC)P(=O)(OC)OC)P(=O)(OC)OC.
What is the InChIKey of butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate?
The InChIKey is BFACOFFVYPAXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O9P2S2/c1-9-11-12-29-19(21)16(4)15(3)13-17(30(22,24-5)25-6)14-18(31(23,26-7)27-8)33-20(32)28-10-2/h15-18H,9-14H2,1-8H3.
What are the key properties of butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate?
butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate has a molecular weight of 550.61 g/mol, XLogP of 6.10, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,7-bis(dimethoxyphosphoryl)-7-ethoxycarbothioylsulfanyl-2,3-dimethylheptanoate is sourced from PubChem (CID 123379687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).