N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine

C12H23NS — CID 102641265

IUPACN-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CCSCC)CNC1CC1
InChIInChI=1S/C12H23NS/c1-4-12(3,8-9-14-5-2)10-13-11-6-7-11/h4,11,13H,1,5-10H2,2-3H3
InChIKeyKIEAYCMBEBLCJB-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.07
Rot. Bonds8

About N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine

N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine (PubChem CID 102641265) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine
PubChem CID102641265
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CCSCC)CNC1CC1
InChIInChI=1S/C12H23NS/c1-4-12(3,8-9-14-5-2)10-13-11-6-7-11/h4,11,13H,1,5-10H2,2-3H3
InChIKeyKIEAYCMBEBLCJB-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethenyl-2-methylhexyl)cyclopropanamine
CID 102641141
N-[2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]but-3-enyl]cyclopropanamine
CID 102641239
3-(chloromethyl)-5-ethylsulfanyl-3-methylpent-1-ene
CID 102642075
N-[2-(ethoxymethyl)-2-methylbut-3-enyl]cyclopropanamine
CID 102641172
N-(2-ethenyl-2,4-dimethylheptyl)cyclopropanamine
CID 102641124
N-[2-(cyclopropylmethoxymethyl)-2-methylbut-3-enyl]cyclopropanamine
CID 106931005
N-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641182
N-[2-(furan-3-ylmethyl)-2-methylbut-3-enyl]cyclopropanamine
CID 102641139
N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641163
N-[2-methyl-2-[(2-methyltetrazol-5-yl)methyl]but-3-enyl]cyclopropanamine
CID 107053624
N-[2-[(5-bromo-2-pyridinyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641258
N-[2-[(5-bromo-3-pyridinyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641151

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine?
The IUPAC name of N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine (CID 102641265) is N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine?
The canonical SMILES for N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine is C=CC(C)(CCSCC)CNC1CC1.
What is the InChIKey of N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine?
The InChIKey is KIEAYCMBEBLCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-4-12(3,8-9-14-5-2)10-13-11-6-7-11/h4,11,13H,1,5-10H2,2-3H3.
What are the key properties of N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine?
N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine has a molecular weight of 213.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethylsulfanylethyl)-2-methylbut-3-enyl]cyclopropanamine is sourced from PubChem (CID 102641265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).