tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane

C23H56O9P4S8 — CID 87194701

IUPACtert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)OP(=S)(OCC)OCC.CCOP(=S)(OCC)SCSC(C)(C)C.CCSCCSP(=S)(OC)OC
InChIInChI=1S/C9H21O2PS3.C8H20O5P2S2.C6H15O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5;1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4;1-4-11-5-6-12-9(10,7-2)8-3/h6-8H2,1-5H3;5-8H2,1-4H3;4-6H2,1-3H3
InChIKeyXVXRCZLMERLFCI-UHFFFAOYSA-N
MW857.12 g/mol
LogP11.09
Rot. Bonds24

About tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane

tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane (PubChem CID 87194701) has the molecular formula C23H56O9P4S8 and a molecular weight of 857.12 g/mol. Its IUPAC name is tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nametert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
PubChem CID87194701
Molecular FormulaC23H56O9P4S8
Molecular Weight857.12 g/mol
Exact Mass856.06
IUPAC Nametert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)OP(=S)(OCC)OCC.CCOP(=S)(OCC)SCSC(C)(C)C.CCSCCSP(=S)(OC)OC
InChIInChI=1S/C9H21O2PS3.C8H20O5P2S2.C6H15O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5;1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4;1-4-11-5-6-12-9(10,7-2)8-3/h6-8H2,1-5H3;5-8H2,1-4H3;4-6H2,1-3H3
InChIKeyXVXRCZLMERLFCI-UHFFFAOYSA-N
XLogP11.09
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.12
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
CID 23447087
diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate
CID 18924387
diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
CID 165360439
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane;2-dimethoxyphosphorylsulfanyl-1-ethylsulfinylpropane;dimethoxy-(2-propan-2-ylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane;methyl (E)-3-dimethoxyphosphinothioyloxy-2-methylprop-2-enoate
CID 173035735
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc
CID 174617217
ethoxy-(2-ethylsulfanylethylsulfanyl)-ethynoxy-sulfanylidene-λ5-phosphane
CID 20592830
diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;methoxymethane
CID 87974989
diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 87622218
2-ethylsulfanylethylsulfanyl-hydroxy-methoxy-sulfanylidene-λ5-phosphane
CID 101416438
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;N-(2-cyanopropan-2-yl)-2-diethoxyphosphorylsulfanylacetamide;diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-dimethoxyphosphinothioylsulfanyl-N-ethylacetamide;2-dimethoxyphosphinothioylsulfanyl-N-(2-methoxyethyl)acetamide;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane;2-dimethoxyphosphorylsulfanyl-1-ethylsulfinylpropane;dimethoxy-(2-propan-2-ylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane;methyl (E)-3-dimethoxyphosphinothioyloxy-2-methylprop-2-enoate
CID 173156372
2-ethylsulfanylethoxy-dimethoxy-sulfanylidene-λ5-phosphane
CID 23447081
diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
CID 87195358

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane (CID 87194701) is tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)OP(=S)(OCC)OCC.CCOP(=S)(OCC)SCSC(C)(C)C.CCSCCSP(=S)(OC)OC.
What is the InChIKey of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is XVXRCZLMERLFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O2PS3.C8H20O5P2S2.C6H15O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5;1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4;1-4-11-5-6-12-9(10,7-2)8-3/h6-8H2,1-5H3;5-8H2,1-4H3;4-6H2,1-3H3.
What are the key properties of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane?
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 857.12 g/mol, XLogP of 11.09, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 87194701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).