2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane

C18H40O6P2S4 — CID 10325067

IUPAC2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane
SMILESCCSC(SSC(SCC)P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C18H40O6P2S4/c1-11-27-17(25(19,21-13(3)4)22-14(5)6)29-30-18(28-12-2)26(20,23-15(7)8)24-16(9)10/h13-18H,11-12H2,1-10H3
InChIKeyJUPTWEXSBALTQC-UHFFFAOYSA-N
MW542.73 g/mol
LogP8.53
Rot. Bonds17

About 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane

2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane (PubChem CID 10325067) has the molecular formula C18H40O6P2S4 and a molecular weight of 542.73 g/mol. Its IUPAC name is 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane.

Molecular Properties

Compound Name2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane
PubChem CID10325067
Molecular FormulaC18H40O6P2S4
Molecular Weight542.73 g/mol
Exact Mass542.12
IUPAC Name2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane
SMILESCCSC(SSC(SCC)P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C18H40O6P2S4/c1-11-27-17(25(19,21-13(3)4)22-14(5)6)29-30-18(28-12-2)26(20,23-15(7)8)24-16(9)10/h13-18H,11-12H2,1-10H3
InChIKeyJUPTWEXSBALTQC-UHFFFAOYSA-N
XLogP8.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[(ethyldisulfanyl)-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane
CID 10088168
(1R)-1-deuterio-1-[[(1R)-1-deuterio-1-di(propan-2-yloxy)phosphorylpropyl]disulfanyl]-1-di(propan-2-yloxy)phosphorylpropane
CID 101252455
(1R)-1-di(propan-2-yloxy)phosphoryl-1-methylsulfanylpropane
CID 101252450
2-[[di(propan-2-yloxy)phosphoryl-methylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane
CID 15373881
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
ethyl 2-di(propan-2-yloxy)phosphoryl-2-fluoroacetate
CID 11207945
2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane
CID 134893812
ethyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 11777924
1-di(propan-2-yloxy)phosphoryl-3-methylbutan-1-ol
CID 13148198
2-[ethyl-[ethyl(propan-2-yloxy)phosphoryl]oxyphosphoryl]oxypropane
CID 134976793
1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
CID 88815349
1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035

Frequently Asked Questions

What is the IUPAC name of 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The IUPAC name of 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane (CID 10325067) is 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane.
What is the SMILES notation for 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The canonical SMILES for 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane is CCSC(SSC(SCC)P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
The InChIKey is JUPTWEXSBALTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40O6P2S4/c1-11-27-17(25(19,21-13(3)4)22-14(5)6)29-30-18(28-12-2)26(20,23-15(7)8)24-16(9)10/h13-18H,11-12H2,1-10H3.
What are the key properties of 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane?
2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane has a molecular weight of 542.73 g/mol, XLogP of 8.53, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane is sourced from PubChem (CID 10325067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).