tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane

C18H42O4P2S6 — CID 23447087

IUPACtert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCSC(C)(C)C.CCOP(=S)(OCC)SCSC(C)(C)C
InChIInChI=1S/2C9H21O2PS3/c2*1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h2*6-8H2,1-5H3
InChIKeyCHBBMQUQMBEFMK-UHFFFAOYSA-N
MW576.88 g/mol
LogP9.01
Rot. Bonds14

About tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane

tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 23447087) has the molecular formula C18H42O4P2S6 and a molecular weight of 576.88 g/mol. Its IUPAC name is tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nametert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
PubChem CID23447087
Molecular FormulaC18H42O4P2S6
Molecular Weight576.88 g/mol
Exact Mass576.09
IUPAC Nametert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCSC(C)(C)C.CCOP(=S)(OCC)SCSC(C)(C)C
InChIInChI=1S/2C9H21O2PS3/c2*1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h2*6-8H2,1-5H3
InChIKeyCHBBMQUQMBEFMK-UHFFFAOYSA-N
XLogP9.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.88
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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;octane;zinc
CID 174617217
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
CID 87194701
diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
CID 87195358
(diethoxyphosphinothioyltetrasulfanyl)-diethoxy-sulfanylidene-lambda5-phosphane
CID 12506612
2-(2-diethoxyphosphorylethylsulfanyl)-2-methylpropane
CID 71385662
diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 87622218
diethoxy-(2-ethylsulfonylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 17241
dibutoxy-(dibutoxyphosphinothioylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 6612212
diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 21489055
ethyl 2-diethoxyphosphinothioylsulfanylacetate
CID 13524
diethoxy-sulfanylidene-(thiiran-2-ylmethylsulfanyl)-λ5-phosphane
CID 11043454
4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid
CID 15851135

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane (CID 23447087) is tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)SCSC(C)(C)C.CCOP(=S)(OCC)SCSC(C)(C)C.
What is the InChIKey of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is CHBBMQUQMBEFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H21O2PS3/c2*1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h2*6-8H2,1-5H3.
What are the key properties of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 576.88 g/mol, XLogP of 9.01, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 23447087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).