1-(1-isocyanoethylsulfanyl)-4-methylbenzene

C10H11NS — CID 20716441

IUPAC1-(1-isocyanoethylsulfanyl)-4-methylbenzene
SMILES[C-]#[N+]C(C)Sc1ccc(C)cc1
InChIInChI=1S/C10H11NS/c1-8-4-6-10(7-5-8)12-9(2)11-3/h4-7,9H,1-2H3
InChIKeyWBRMCOBSTFTOJT-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.35
Rot. Bonds2

About 1-(1-isocyanoethylsulfanyl)-4-methylbenzene

1-(1-isocyanoethylsulfanyl)-4-methylbenzene (PubChem CID 20716441) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 1-(1-isocyanoethylsulfanyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyanoethylsulfanyl)-4-methylbenzene
PubChem CID20716441
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name1-(1-isocyanoethylsulfanyl)-4-methylbenzene
SMILES[C-]#[N+]C(C)Sc1ccc(C)cc1
InChIInChI=1S/C10H11NS/c1-8-4-6-10(7-5-8)12-9(2)11-3/h4-7,9H,1-2H3
InChIKeyWBRMCOBSTFTOJT-UHFFFAOYSA-N
XLogP3.35
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tosylmethyl isocyanide
CID 161915
Captodiame
CID 10240
Benzene, 1-methyl-4-(methylthio)-
CID 69334
Tosylacetonitrile
CID 79776
Mecaptid
CID 168679
4-(Methylthio)benzonitrile
CID 590960
1-Methyl-4-{2-[(4-methylphenyl)thio]ethyl}piperazine hydrochloride
CID 2993447
4-(Ethylthio)toluene
CID 136431
p-Toluenesulphenyl cyanide
CID 1277670
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
4-(Ethylsulfanyl)benzonitrile
CID 21262891
2-{[4-(Methylsulfanyl)phenyl]methylidene}propanedinitrile
CID 710163

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanoethylsulfanyl)-4-methylbenzene?
The IUPAC name of 1-(1-isocyanoethylsulfanyl)-4-methylbenzene (CID 20716441) is 1-(1-isocyanoethylsulfanyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-isocyanoethylsulfanyl)-4-methylbenzene?
The canonical SMILES for 1-(1-isocyanoethylsulfanyl)-4-methylbenzene is [C-]#[N+]C(C)Sc1ccc(C)cc1.
What is the InChIKey of 1-(1-isocyanoethylsulfanyl)-4-methylbenzene?
The InChIKey is WBRMCOBSTFTOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-8-4-6-10(7-5-8)12-9(2)11-3/h4-7,9H,1-2H3.
What are the key properties of 1-(1-isocyanoethylsulfanyl)-4-methylbenzene?
1-(1-isocyanoethylsulfanyl)-4-methylbenzene has a molecular weight of 177.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanoethylsulfanyl)-4-methylbenzene is sourced from PubChem (CID 20716441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).