(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)

C48H70O10P2S4 — CID 126572832

IUPAC(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)
SMILESCC(C)Oc1cccc(OC(C)C)c1-c1ccccc1.CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1.CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
InChIInChI=1S/2C18H22O2.C12H26O6P2S4/c2*1-13(2)19-16-11-8-12-17(20-14(3)4)18(16)15-9-6-5-7-10-15;1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h2*5-14H,1-4H3;11-12H,5-10H2,1-4H3
InChIKeyXZNKLWQJJHRDHQ-UHFFFAOYSA-N
MW997.29 g/mol
LogP14.60
Rot. Bonds22

About (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)

(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene) (PubChem CID 126572832) has the molecular formula C48H70O10P2S4 and a molecular weight of 997.29 g/mol. Its IUPAC name is (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene).

Molecular Properties

Compound Name(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)
PubChem CID126572832
Molecular FormulaC48H70O10P2S4
Molecular Weight997.29 g/mol
Exact Mass996.33
IUPAC Name(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)
SMILESCC(C)Oc1cccc(OC(C)C)c1-c1ccccc1.CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1.CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
InChIInChI=1S/2C18H22O2.C12H26O6P2S4/c2*1-13(2)19-16-11-8-12-17(20-14(3)4)18(16)15-9-6-5-7-10-15;1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h2*5-14H,1-4H3;11-12H,5-10H2,1-4H3
InChIKeyXZNKLWQJJHRDHQ-UHFFFAOYSA-N
XLogP14.60
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.29
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;bis((3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane)
CID 146279088
2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
CID 14740095
(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
CID 21118678
diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 21489055
[3-phenyl-2,4-di(propan-2-yloxy)phenyl]phosphane
CID 167595135
2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine
CID 141279252
1,3-dimethoxy-2-phenylbenzene;hydrochloride
CID 175871248
(2-phenyl-3-propan-2-ylphenyl) propanoate
CID 90033984
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
(2-ethyl-3-propan-2-yloxyphenyl) acetate
CID 151326278
1-chloro-2-propan-2-yloxybenzene;ethane
CID 143368114
(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CID 14148636

Frequently Asked Questions

What is the IUPAC name of (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)?
The IUPAC name of (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene) (CID 126572832) is (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene).
What is the SMILES notation for (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)?
The canonical SMILES for (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene) is CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1.CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1.CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC.
What is the InChIKey of (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)?
The InChIKey is XZNKLWQJJHRDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22O2.C12H26O6P2S4/c2*1-13(2)19-16-11-8-12-17(20-14(3)4)18(16)15-9-6-5-7-10-15;1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h2*5-14H,1-4H3;11-12H,5-10H2,1-4H3.
What are the key properties of (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene)?
(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene) has a molecular weight of 997.29 g/mol, XLogP of 14.60, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;bis(2-phenyl-1,3-di(propan-2-yloxy)benzene) is sourced from PubChem (CID 126572832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).