methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane

C16H16N2OS — CID 159111073

IUPACmethyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane
SMILESC=S(C)(=O)Cn1nc(-c2ccccc2)c2ccccc21
InChIInChI=1S/C16H16N2OS/c1-20(2,19)12-18-15-11-7-6-10-14(15)16(17-18)13-8-4-3-5-9-13/h3-11H,1,12H2,2H3
InChIKeyMPRGCVDRHMKQNO-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.01
Rot. Bonds3

About methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane

methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane (PubChem CID 159111073) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane.

Molecular Properties

Compound Namemethyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane
PubChem CID159111073
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Namemethyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane
SMILESC=S(C)(=O)Cn1nc(-c2ccccc2)c2ccccc21
InChIInChI=1S/C16H16N2OS/c1-20(2,19)12-18-15-11-7-6-10-14(15)16(17-18)13-8-4-3-5-9-13/h3-11H,1,12H2,2H3
InChIKeyMPRGCVDRHMKQNO-UHFFFAOYSA-N
XLogP3.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane?
The IUPAC name of methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane (CID 159111073) is methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane.
What is the SMILES notation for methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane?
The canonical SMILES for methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane is C=S(C)(=O)Cn1nc(-c2ccccc2)c2ccccc21.
What is the InChIKey of methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane?
The InChIKey is MPRGCVDRHMKQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-20(2,19)12-18-15-11-7-6-10-14(15)16(17-18)13-8-4-3-5-9-13/h3-11H,1,12H2,2H3.
What are the key properties of methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane?
methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane has a molecular weight of 284.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-methylidene-oxo-[(3-phenylindazol-1-yl)methyl]-λ6-sulfane is sourced from PubChem (CID 159111073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).