cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole

C26H45NO7P2S4 — CID 121418019

IUPACcyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole
SMILESCCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC.O=C1CCCCC1.c1ccc2c(c1)CCN2
InChIInChI=1S/C12H26O6P2S4.C8H9N.C6H10O/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4;1-2-4-8-7(3-1)5-6-9-8;7-6-4-2-1-3-5-6/h11-12H,5-10H2,1-4H3;1-4,9H,5-6H2;1-5H2
InChIKeySVVVOOPBMZYUJL-UHFFFAOYSA-N
MW673.86 g/mol
LogP7.92
Rot. Bonds12

About cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole

cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole (PubChem CID 121418019) has the molecular formula C26H45NO7P2S4 and a molecular weight of 673.86 g/mol. Its IUPAC name is cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole.

Molecular Properties

Compound Namecyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole
PubChem CID121418019
Molecular FormulaC26H45NO7P2S4
Molecular Weight673.86 g/mol
Exact Mass673.16
IUPAC Namecyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole
SMILESCCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC.O=C1CCCCC1.c1ccc2c(c1)CCN2
InChIInChI=1S/C12H26O6P2S4.C8H9N.C6H10O/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4;1-2-4-8-7(3-1)5-6-9-8;7-6-4-2-1-3-5-6/h11-12H,5-10H2,1-4H3;1-4,9H,5-6H2;1-5H2
InChIKeySVVVOOPBMZYUJL-UHFFFAOYSA-N
XLogP7.92
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole?
The IUPAC name of cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole (CID 121418019) is cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole.
What is the SMILES notation for cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole?
The canonical SMILES for cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole is CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC.O=C1CCCCC1.c1ccc2c(c1)CCN2.
What is the InChIKey of cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole?
The InChIKey is SVVVOOPBMZYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6P2S4.C8H9N.C6H10O/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4;1-2-4-8-7(3-1)5-6-9-8;7-6-4-2-1-3-5-6/h11-12H,5-10H2,1-4H3;1-4,9H,5-6H2;1-5H2.
What are the key properties of cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole?
cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole has a molecular weight of 673.86 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane;2,3-dihydro-1H-indole is sourced from PubChem (CID 121418019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).