1-(3-isocyanopropylsulfonyl)-4-methylbenzene

C11H13NO2S — CID 20560477

IUPAC1-(3-isocyanopropylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+]CCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)9-3-8-12-2/h4-7H,3,8-9H2,1H3
InChIKeyGEXNPFRKFYBPQS-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.08
Rot. Bonds4

About 1-(3-isocyanopropylsulfonyl)-4-methylbenzene

1-(3-isocyanopropylsulfonyl)-4-methylbenzene (PubChem CID 20560477) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-(3-isocyanopropylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3-isocyanopropylsulfonyl)-4-methylbenzene
PubChem CID20560477
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-(3-isocyanopropylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+]CCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)9-3-8-12-2/h4-7H,3,8-9H2,1H3
InChIKeyGEXNPFRKFYBPQS-UHFFFAOYSA-N
XLogP2.08
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanopropylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(3-isocyanopropylsulfonyl)-4-methylbenzene (CID 20560477) is 1-(3-isocyanopropylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(3-isocyanopropylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(3-isocyanopropylsulfonyl)-4-methylbenzene is [C-]#[N+]CCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(3-isocyanopropylsulfonyl)-4-methylbenzene?
The InChIKey is GEXNPFRKFYBPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)9-3-8-12-2/h4-7H,3,8-9H2,1H3.
What are the key properties of 1-(3-isocyanopropylsulfonyl)-4-methylbenzene?
1-(3-isocyanopropylsulfonyl)-4-methylbenzene has a molecular weight of 223.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanopropylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 20560477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).