6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione

C11H9NO3S — CID 89262947

IUPAC6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione
SMILESO=c1cc(-c2ccc(CS)cc2)oc(=O)[nH]1
InChIInChI=1S/C11H9NO3S/c13-10-5-9(15-11(14)12-10)8-3-1-7(6-16)2-4-8/h1-5,16H,6H2,(H,12,13,14)
InChIKeyANMCXZQPIMPGMN-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.42
Rot. Bonds2

About 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione

6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione (PubChem CID 89262947) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione.

Molecular Properties

Compound Name6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione
PubChem CID89262947
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione
SMILESO=c1cc(-c2ccc(CS)cc2)oc(=O)[nH]1
InChIInChI=1S/C11H9NO3S/c13-10-5-9(15-11(14)12-10)8-3-1-7(6-16)2-4-8/h1-5,16H,6H2,(H,12,13,14)
InChIKeyANMCXZQPIMPGMN-UHFFFAOYSA-N
XLogP1.42
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 2806150
CID 2806150
CID 13370936
CID 13370936
CID 2804620
CID 2804620
CID 145706976
CID 145706976
CID 12300353
CID 12300353
CID 12410429
CID 12410429
CID 85819928
CID 85819928
CID 11148380
CID 11148380
CID 21962142
CID 21962142
CID 89262973
CID 89262973
CID 164125712
CID 164125712
CID 25132616
CID 25132616

Frequently Asked Questions

What is the IUPAC name of 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione?
The IUPAC name of 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione (CID 89262947) is 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione.
What is the SMILES notation for 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione?
The canonical SMILES for 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione is O=c1cc(-c2ccc(CS)cc2)oc(=O)[nH]1.
What is the InChIKey of 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione?
The InChIKey is ANMCXZQPIMPGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-10-5-9(15-11(14)12-10)8-3-1-7(6-16)2-4-8/h1-5,16H,6H2,(H,12,13,14).
What are the key properties of 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione?
6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione has a molecular weight of 235.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(sulfanylmethyl)phenyl]-1,3-oxazine-2,4-dione is sourced from PubChem (CID 89262947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).