1-ethyl-2-(isothiocyanatomethyl)benzene

C10H11NS — CID 59147998

IUPAC1-ethyl-2-(isothiocyanatomethyl)benzene
SMILESCCc1ccccc1CN=C=S
InChIInChI=1S/C10H11NS/c1-2-9-5-3-4-6-10(9)7-11-8-12/h3-6H,2,7H2,1H3
InChIKeyRKNHETXJDLMVHP-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.85
Rot. Bonds3

About 1-ethyl-2-(isothiocyanatomethyl)benzene

1-ethyl-2-(isothiocyanatomethyl)benzene (PubChem CID 59147998) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 1-ethyl-2-(isothiocyanatomethyl)benzene.

Molecular Properties

Compound Name1-ethyl-2-(isothiocyanatomethyl)benzene
PubChem CID59147998
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name1-ethyl-2-(isothiocyanatomethyl)benzene
SMILESCCc1ccccc1CN=C=S
InChIInChI=1S/C10H11NS/c1-2-9-5-3-4-6-10(9)7-11-8-12/h3-6H,2,7H2,1H3
InChIKeyRKNHETXJDLMVHP-UHFFFAOYSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(isothiocyanatomethyl)benzaldehyde
CID 87933910
N-[(2-ethylphenyl)methyl]methanimine
CID 126763351
1,2-diethylbenzene;hydrobromide
CID 174973685
CID 88917800
CID 88917800
1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene
CID 130065350
1,2-diethylbenzene;propa-1,2-diene
CID 174831347
1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene
CID 23348524
isothiocyanatomethylbenzene;1,2-xylene
CID 175269253
1,2-bis(isocyanatomethyl)benzene;butan-1-ol
CID 162082726
1,2-diethylbenzene;silyloxysilane
CID 158803052
carbonic acid;1,2-diethylbenzene
CID 89388803
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(isothiocyanatomethyl)benzene?
The IUPAC name of 1-ethyl-2-(isothiocyanatomethyl)benzene (CID 59147998) is 1-ethyl-2-(isothiocyanatomethyl)benzene.
What is the SMILES notation for 1-ethyl-2-(isothiocyanatomethyl)benzene?
The canonical SMILES for 1-ethyl-2-(isothiocyanatomethyl)benzene is CCc1ccccc1CN=C=S.
What is the InChIKey of 1-ethyl-2-(isothiocyanatomethyl)benzene?
The InChIKey is RKNHETXJDLMVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-2-9-5-3-4-6-10(9)7-11-8-12/h3-6H,2,7H2,1H3.
What are the key properties of 1-ethyl-2-(isothiocyanatomethyl)benzene?
1-ethyl-2-(isothiocyanatomethyl)benzene has a molecular weight of 177.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(isothiocyanatomethyl)benzene is sourced from PubChem (CID 59147998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).