2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile

C11H18N2S — CID 106428132

IUPAC2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile
SMILESC=CCSCCNCC1(CC#N)CC1
InChIInChI=1S/C11H18N2S/c1-2-8-14-9-7-13-10-11(3-4-11)5-6-12/h2,13H,1,3-5,7-10H2
InChIKeyKVTUXOYVEUDHOW-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.19
Rot. Bonds8

About 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile

2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile (PubChem CID 106428132) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile
PubChem CID106428132
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile
SMILESC=CCSCCNCC1(CC#N)CC1
InChIInChI=1S/C11H18N2S/c1-2-8-14-9-7-13-10-11(3-4-11)5-6-12/h2,13H,1,3-5,7-10H2
InChIKeyKVTUXOYVEUDHOW-UHFFFAOYSA-N
XLogP2.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile (CID 106428132) is 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile is C=CCSCCNCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile?
The InChIKey is KVTUXOYVEUDHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-2-8-14-9-7-13-10-11(3-4-11)5-6-12/h2,13H,1,3-5,7-10H2.
What are the key properties of 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile has a molecular weight of 210.35 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-prop-2-enylsulfanylethylamino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 106428132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).