3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid

C10H12Cl2NO5PS2 — CID 102063855

IUPAC3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
SMILESCOP(=S)(OC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C10H12Cl2NO5PS2/c1-16-19(20,17-2)18-9-6(11)5-7(12)10(13-9)21-4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyMWNCDUXRCZMQIX-UHFFFAOYSA-N
MW392.22 g/mol
LogP3.85
Rot. Bonds8

About 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid

3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 102063855) has the molecular formula C10H12Cl2NO5PS2 and a molecular weight of 392.22 g/mol. Its IUPAC name is 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID102063855
Molecular FormulaC10H12Cl2NO5PS2
Molecular Weight392.22 g/mol
Exact Mass390.93
IUPAC Name3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
SMILESCOP(=S)(OC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C10H12Cl2NO5PS2/c1-16-19(20,17-2)18-9-6(11)5-7(12)10(13-9)21-4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyMWNCDUXRCZMQIX-UHFFFAOYSA-N
XLogP3.85
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid (CID 102063855) is 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid is COP(=S)(OC)Oc1nc(SCCC(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is MWNCDUXRCZMQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2NO5PS2/c1-16-19(20,17-2)18-9-6(11)5-7(12)10(13-9)21-4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid?
3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 392.22 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 102063855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).