trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane

C7H11NS — CID 131007840

IUPACtrans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane
SMILESCC[C@@H]1C[C@H]1CN=C=S
InChIInChI=1S/C7H11NS/c1-2-6-3-7(6)4-8-5-9/h6-7H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyNAAQJPMANKFACW-RQJHMYQMSA-N
MW141.24 g/mol
LogP2.14
Rot. Bonds3

About trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane

trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane (PubChem CID 131007840) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane.

Molecular Properties

Compound Nametrans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane
PubChem CID131007840
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Nametrans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane
SMILESCC[C@@H]1C[C@H]1CN=C=S
InChIInChI=1S/C7H11NS/c1-2-6-3-7(6)4-8-5-9/h6-7H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyNAAQJPMANKFACW-RQJHMYQMSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.14
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

1-(isothiocyanatomethyl)-2-methylcyclopentane
CID 107418936
1-ethyl-2-[2-(2-methylcyclopropyl)ethyl]cyclopropane
CID 123992340
cis-(1R,2S)-1-butyl-2-ethylcyclopropane
CID 6427612
1-(3,4-dimethylpentyl)-2-ethylcyclopropane
CID 123908789
1-(3,4-dimethylheptyl)-2-ethylcyclopropane
CID 123989323
1-ethyl-2-(2-methylsulfanylethyl)cyclopropane
CID 123992734
5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane
CID 88803203
1-(2,3-dimethylheptyl)-2-ethylcyclopropane
CID 123157589
cis-(1S,2R)-1-ethyl-2-(2-methylpropyl)cyclopropane
CID 173447814
3,5-diethylcyclopentane-1,2-dicarbonitrile
CID 170203759
trans-(1R,2R)-1-ethyl-2-(2-methylpropyl)cyclopropane
CID 168764244
bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane
CID 126567249

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane?
The IUPAC name of trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane (CID 131007840) is trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane.
What is the SMILES notation for trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane?
The canonical SMILES for trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane is CC[C@@H]1C[C@H]1CN=C=S.
What is the InChIKey of trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane?
The InChIKey is NAAQJPMANKFACW-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-6-3-7(6)4-8-5-9/h6-7H,2-4H2,1H3/t6-,7+/m1/s1.
What are the key properties of trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane?
trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane has a molecular weight of 141.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane is sourced from PubChem (CID 131007840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).