(3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane

C20H33O3PS — CID 10810087

IUPAC(3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)OC(CC(C)CCC=C(C)C)c1ccccc1
InChIInChI=1S/C20H33O3PS/c1-6-21-24(25,22-7-2)23-20(19-14-9-8-10-15-19)16-18(5)13-11-12-17(3)4/h8-10,12,14-15,18,20H,6-7,11,13,16H2,1-5H3
InChIKeyOXAJZRXRMYFMDF-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.81
Rot. Bonds12

About (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane

(3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane (PubChem CID 10810087) has the molecular formula C20H33O3PS and a molecular weight of 384.52 g/mol. Its IUPAC name is (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name(3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane
PubChem CID10810087
Molecular FormulaC20H33O3PS
Molecular Weight384.52 g/mol
Exact Mass384.19
IUPAC Name(3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)OC(CC(C)CCC=C(C)C)c1ccccc1
InChIInChI=1S/C20H33O3PS/c1-6-21-24(25,22-7-2)23-20(19-14-9-8-10-15-19)16-18(5)13-11-12-17(3)4/h8-10,12,14-15,18,20H,6-7,11,13,16H2,1-5H3
InChIKeyOXAJZRXRMYFMDF-UHFFFAOYSA-N
XLogP6.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1Z,4S)-4,8-dimethylnona-1,7-dienyl]benzene
CID 175723807
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid
CID 146442226
1-(3-methoxyphenyl)-3,7-dimethyloct-6-en-1-ol
CID 14977112
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
benzaldehyde;3,7-dimethyloct-6-enal
CID 87489443
[(2E)-5,9-dimethyldeca-2,8-dienyl]-triphenylphosphanium
CID 102504264
2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-phenylethanol
CID 167376522
[(4R,6R)-6,10-dimethylundec-9-en-4-yl] 2-methoxy-2-naphthalen-2-ylacetate
CID 100927081
methyl (2R)-2-[[(3R)-3,7-dimethyloct-6-enoyl]amino]-2-phenylacetate
CID 10781755
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane (CID 10810087) is (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane is CCOP(=S)(OCC)OC(CC(C)CCC=C(C)C)c1ccccc1.
What is the InChIKey of (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is OXAJZRXRMYFMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O3PS/c1-6-21-24(25,22-7-2)23-20(19-14-9-8-10-15-19)16-18(5)13-11-12-17(3)4/h8-10,12,14-15,18,20H,6-7,11,13,16H2,1-5H3.
What are the key properties of (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane?
(3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 384.52 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-1-phenyloct-6-enoxy)-diethoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 10810087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).