2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene

C11H13NO2S — CID 5148851

IUPAC2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene
SMILES[C-]#[N+]C(C)c1cc(C)ccc1S(C)(=O)=O
InChIInChI=1S/C11H13NO2S/c1-8-5-6-11(15(4,13)14)10(7-8)9(2)12-3/h5-7,9H,1-2,4H3
InChIKeyDNPAYHDVHULOTD-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.38
Rot. Bonds2

About 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene

2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene (PubChem CID 5148851) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene.

Molecular Properties

Compound Name2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene
PubChem CID5148851
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene
SMILES[C-]#[N+]C(C)c1cc(C)ccc1S(C)(=O)=O
InChIInChI=1S/C11H13NO2S/c1-8-5-6-11(15(4,13)14)10(7-8)9(2)12-3/h5-7,9H,1-2,4H3
InChIKeyDNPAYHDVHULOTD-UHFFFAOYSA-N
XLogP2.38
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847
1-(3-fluoro-4-methylsulfonylphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]ethanamine
CID 166237203
1-(2,5-dimethylphenyl)ethyl methanesulfonate
CID 102620749
3-methyl-1,2-bis(methylsulfonyl)-4-propan-2-ylbenzene
CID 134443679
2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid
CID 175332727
2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
CID 141431944
1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 123989601
1-isocyanosulfonyl-4-methylbenzene
CID 11788634
2-(5-chloro-2-methylsulfonylphenyl)propan-1-ol
CID 117374990
2-(2-hydroxypropan-2-yl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 118545495
2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
CID 117411443

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene?
The IUPAC name of 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene (CID 5148851) is 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene.
What is the SMILES notation for 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene?
The canonical SMILES for 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene is [C-]#[N+]C(C)c1cc(C)ccc1S(C)(=O)=O.
What is the InChIKey of 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene?
The InChIKey is DNPAYHDVHULOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8-5-6-11(15(4,13)14)10(7-8)9(2)12-3/h5-7,9H,1-2,4H3.
What are the key properties of 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene?
2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene has a molecular weight of 223.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanoethyl)-4-methyl-1-methylsulfonylbenzene is sourced from PubChem (CID 5148851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).