(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene

C13H17O3PS — CID 15475138

IUPAC(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene
SMILESCOP(=O)(OC)C(=C=C(C)C)Sc1ccccc1
InChIInChI=1S/C13H17O3PS/c1-11(2)10-13(17(14,15-3)16-4)18-12-8-6-5-7-9-12/h5-9H,1-4H3
InChIKeyILNNCZSPTANMOO-UHFFFAOYSA-N
MW284.32 g/mol
LogP4.67
Rot. Bonds5

About (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene

(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene (PubChem CID 15475138) has the molecular formula C13H17O3PS and a molecular weight of 284.32 g/mol. Its IUPAC name is (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene.

Molecular Properties

Compound Name(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene
PubChem CID15475138
Molecular FormulaC13H17O3PS
Molecular Weight284.32 g/mol
Exact Mass284.06
IUPAC Name(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene
SMILESCOP(=O)(OC)C(=C=C(C)C)Sc1ccccc1
InChIInChI=1S/C13H17O3PS/c1-11(2)10-13(17(14,15-3)16-4)18-12-8-6-5-7-9-12/h5-9H,1-4H3
InChIKeyILNNCZSPTANMOO-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene?
The IUPAC name of (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene (CID 15475138) is (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene.
What is the SMILES notation for (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene?
The canonical SMILES for (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene is COP(=O)(OC)C(=C=C(C)C)Sc1ccccc1.
What is the InChIKey of (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene?
The InChIKey is ILNNCZSPTANMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O3PS/c1-11(2)10-13(17(14,15-3)16-4)18-12-8-6-5-7-9-12/h5-9H,1-4H3.
What are the key properties of (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene?
(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene has a molecular weight of 284.32 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)sulfanylbenzene is sourced from PubChem (CID 15475138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).