(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate

C35H44NO6PS — CID 101110086

IUPAC(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
SMILESCCOP(=O)(OCC)C(CCCC/C=C/C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S
InChIInChI=1S/C35H44NO6PS/c1-5-40-43(38,41-6-2)31(34(3,39-4)33(37)42-36-26-18-17-25-32(36)44)24-16-8-7-11-23-30-27-35(30,28-19-12-9-13-20-28)29-21-14-10-15-22-29/h9-15,17-23,25-26,30-31H,5-8,16,24,27H2,1-4H3/b23-11+
InChIKeyUVTRAYJWDAKXMU-FOKLQQMPSA-N
MW637.78 g/mol
LogP8.34
Rot. Bonds17

About (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate

(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate (PubChem CID 101110086) has the molecular formula C35H44NO6PS and a molecular weight of 637.78 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
PubChem CID101110086
Molecular FormulaC35H44NO6PS
Molecular Weight637.78 g/mol
Exact Mass637.26
IUPAC Name(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
SMILESCCOP(=O)(OCC)C(CCCC/C=C/C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S
InChIInChI=1S/C35H44NO6PS/c1-5-40-43(38,41-6-2)31(34(3,39-4)33(37)42-36-26-18-17-25-32(36)44)24-16-8-7-11-23-30-27-35(30,28-19-12-9-13-20-28)29-21-14-10-15-22-29/h9-15,17-23,25-26,30-31H,5-8,16,24,27H2,1-4H3/b23-11+
InChIKeyUVTRAYJWDAKXMU-FOKLQQMPSA-N
XLogP8.34
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
CID 101182081
(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate
CID 101182075
3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid
CID 11419838
(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate
CID 102241822
(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate
CID 143783303
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
[1-(2,2-diphenylcyclopropyl)-2-methylprop-1-enyl] 2,2-dimethylpropanoate
CID 135068975
diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate
CID 91298781
cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate
CID 102475400

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate (CID 101110086) is (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate is CCOP(=O)(OCC)C(CCCC/C=C/C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate?
The InChIKey is UVTRAYJWDAKXMU-FOKLQQMPSA-N. The full InChI is InChI=1S/C35H44NO6PS/c1-5-40-43(38,41-6-2)31(34(3,39-4)33(37)42-36-26-18-17-25-32(36)44)24-16-8-7-11-23-30-27-35(30,28-19-12-9-13-20-28)29-21-14-10-15-22-29/h9-15,17-23,25-26,30-31H,5-8,16,24,27H2,1-4H3/b23-11+.
What are the key properties of (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate?
(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate has a molecular weight of 637.78 g/mol, XLogP of 8.34, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate is sourced from PubChem (CID 101110086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).