2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid

C15H19NO3S — CID 10236435

IUPAC2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid
SMILESCC1(C)c2ccccc2C(C)(C)C1(CC(=O)O)SN=O
InChIInChI=1S/C15H19NO3S/c1-13(2)10-7-5-6-8-11(10)14(3,4)15(13,20-16-19)9-12(17)18/h5-8H,9H2,1-4H3,(H,17,18)
InChIKeyGRECBNBYNZDBHV-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.88
Rot. Bonds4

About 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid

2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid (PubChem CID 10236435) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid
PubChem CID10236435
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid
SMILESCC1(C)c2ccccc2C(C)(C)C1(CC(=O)O)SN=O
InChIInChI=1S/C15H19NO3S/c1-13(2)10-7-5-6-8-11(10)14(3,4)15(13,20-16-19)9-12(17)18/h5-8H,9H2,1-4H3,(H,17,18)
InChIKeyGRECBNBYNZDBHV-UHFFFAOYSA-N
XLogP3.88
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid?
The IUPAC name of 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid (CID 10236435) is 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid.
What is the SMILES notation for 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid?
The canonical SMILES for 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid is CC1(C)c2ccccc2C(C)(C)C1(CC(=O)O)SN=O.
What is the InChIKey of 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid?
The InChIKey is GRECBNBYNZDBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-13(2)10-7-5-6-8-11(10)14(3,4)15(13,20-16-19)9-12(17)18/h5-8H,9H2,1-4H3,(H,17,18).
What are the key properties of 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid?
2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid has a molecular weight of 293.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3,3-tetramethyl-2-nitrososulfanylinden-2-yl)acetic acid is sourced from PubChem (CID 10236435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).