2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide

C8H10NO2PS — CID 163481194

IUPAC2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide
SMILESCSP1(=O)Nc2ccccc2CO1
InChIInChI=1S/C8H10NO2PS/c1-13-12(10)9-8-5-3-2-4-7(8)6-11-12/h2-5H,6H2,1H3,(H,9,10)
InChIKeyCERORLQMJUPIAK-UHFFFAOYSA-N
MW215.21 g/mol
LogP3.10
Rot. Bonds1

About 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide

2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide (PubChem CID 163481194) has the molecular formula C8H10NO2PS and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide.

Molecular Properties

Compound Name2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide
PubChem CID163481194
Molecular FormulaC8H10NO2PS
Molecular Weight215.21 g/mol
Exact Mass215.02
IUPAC Name2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide
SMILESCSP1(=O)Nc2ccccc2CO1
InChIInChI=1S/C8H10NO2PS/c1-13-12(10)9-8-5-3-2-4-7(8)6-11-12/h2-5H,6H2,1H3,(H,9,10)
InChIKeyCERORLQMJUPIAK-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 90710618
o-Aminobenzylphosphoric acid
CID 129664188
N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinin-2-amine
CID 317287
2-Methylsulfanyl-1,4-dihydro-benzo[d][1,3,2]oxazaphosphinine 2-sulfide
CID 13810827
Bis[(2-aminophenyl)methoxy]-oxophosphanium
CID 57249184
2-Tert-butyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 57915613
1,4-Dihydro-3,2lambda6,1-benzoxathiazine 2,2-dioxide
CID 59779937
2-Ethyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 89069733
2-Methyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 118052364
(2R)-2-methyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 118136458
1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 118257970
1-methyl-2-propan-2-yloxy-4H-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 129166548

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The IUPAC name of 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide (CID 163481194) is 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide.
What is the SMILES notation for 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The canonical SMILES for 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide is CSP1(=O)Nc2ccccc2CO1.
What is the InChIKey of 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The InChIKey is CERORLQMJUPIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO2PS/c1-13-12(10)9-8-5-3-2-4-7(8)6-11-12/h2-5H,6H2,1H3,(H,9,10).
What are the key properties of 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide?
2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide has a molecular weight of 215.21 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide is sourced from PubChem (CID 163481194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).