3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

C10H12NO4PS2 — CID 3034002

IUPAC3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILESCOP(=S)(OC)SCn1c(=O)oc2ccccc21
InChIInChI=1S/C10H12NO4PS2/c1-13-16(17,14-2)18-7-11-8-5-3-4-6-9(8)15-10(11)12/h3-6H,7H2,1-2H3
InChIKeyBUYSMFTYOZPNHJ-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.80
Rot. Bonds5

About 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one (PubChem CID 3034002) has the molecular formula C10H12NO4PS2 and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
PubChem CID3034002
Molecular FormulaC10H12NO4PS2
Molecular Weight305.32 g/mol
Exact Mass304.99
IUPAC Name3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILESCOP(=S)(OC)SCn1c(=O)oc2ccccc21
InChIInChI=1S/C10H12NO4PS2/c1-13-16(17,14-2)18-7-11-8-5-3-4-6-9(8)15-10(11)12/h3-6H,7H2,1-2H3
InChIKeyBUYSMFTYOZPNHJ-UHFFFAOYSA-N
XLogP2.80
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
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-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one (CID 3034002) is 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one is COP(=S)(OC)SCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is BUYSMFTYOZPNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO4PS2/c1-13-16(17,14-2)18-7-11-8-5-3-4-6-9(8)15-10(11)12/h3-6H,7H2,1-2H3.
What are the key properties of 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one?
3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 305.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 3034002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).