2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one

C16H13NOS — CID 166444706

IUPAC2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2=S)cc1
InChIInChI=1S/C16H13NOS/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3
InChIKeyKTSMNSRSMRNFCP-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.33
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one

2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one (PubChem CID 166444706) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
PubChem CID166444706
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2=S)cc1
InChIInChI=1S/C16H13NOS/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3
InChIKeyKTSMNSRSMRNFCP-UHFFFAOYSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate
CID 149458366
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-2,3-dione
CID 141384491
3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one
CID 56695232
4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
CID 159849106
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione
CID 6991741
(5E)-5-(1-butyl-2-oxoindol-3-ylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060114
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one (CID 166444706) is 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one is Cc1ccc(CN2C(=O)c3ccccc3C2=S)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one?
The InChIKey is KTSMNSRSMRNFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one?
2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one has a molecular weight of 267.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one is sourced from PubChem (CID 166444706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).