4-dimethoxyphosphinothioyloxy-2-methylaniline

C9H14NO3PS — CID 25843

IUPAC4-dimethoxyphosphinothioyloxy-2-methylaniline
SMILESCOP(=S)(OC)Oc1ccc(N)c(C)c1
InChIInChI=1S/C9H14NO3PS/c1-7-6-8(4-5-9(7)10)13-14(15,11-2)12-3/h4-6H,10H2,1-3H3
InChIKeyMBJWTIDJKMSHDR-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.47
Rot. Bonds4

About 4-dimethoxyphosphinothioyloxy-2-methylaniline

4-dimethoxyphosphinothioyloxy-2-methylaniline (PubChem CID 25843) has the molecular formula C9H14NO3PS and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-dimethoxyphosphinothioyloxy-2-methylaniline.

Molecular Properties

Compound Name4-dimethoxyphosphinothioyloxy-2-methylaniline
PubChem CID25843
Molecular FormulaC9H14NO3PS
Molecular Weight247.26 g/mol
Exact Mass247.04
IUPAC Name4-dimethoxyphosphinothioyloxy-2-methylaniline
SMILESCOP(=S)(OC)Oc1ccc(N)c(C)c1
InChIInChI=1S/C9H14NO3PS/c1-7-6-8(4-5-9(7)10)13-14(15,11-2)12-3/h4-6H,10H2,1-3H3
InChIKeyMBJWTIDJKMSHDR-UHFFFAOYSA-N
XLogP2.47
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-dimethoxyphosphinothioyloxy-2-methylaniline?
The IUPAC name of 4-dimethoxyphosphinothioyloxy-2-methylaniline (CID 25843) is 4-dimethoxyphosphinothioyloxy-2-methylaniline.
What is the SMILES notation for 4-dimethoxyphosphinothioyloxy-2-methylaniline?
The canonical SMILES for 4-dimethoxyphosphinothioyloxy-2-methylaniline is COP(=S)(OC)Oc1ccc(N)c(C)c1.
What is the InChIKey of 4-dimethoxyphosphinothioyloxy-2-methylaniline?
The InChIKey is MBJWTIDJKMSHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO3PS/c1-7-6-8(4-5-9(7)10)13-14(15,11-2)12-3/h4-6H,10H2,1-3H3.
What are the key properties of 4-dimethoxyphosphinothioyloxy-2-methylaniline?
4-dimethoxyphosphinothioyloxy-2-methylaniline has a molecular weight of 247.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethoxyphosphinothioyloxy-2-methylaniline is sourced from PubChem (CID 25843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).