2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile

C13H16N2S — CID 79147882

IUPAC2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESCc1cc(SCC2(CC#N)CC2)ccc1N
InChIInChI=1S/C13H16N2S/c1-10-8-11(2-3-12(10)15)16-9-13(4-5-13)6-7-14/h2-3,8H,4-6,9,15H2,1H3
InChIKeyFTMPUMABIDDHRP-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.36
Rot. Bonds4

About 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile

2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile (PubChem CID 79147882) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile
PubChem CID79147882
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESCc1cc(SCC2(CC#N)CC2)ccc1N
InChIInChI=1S/C13H16N2S/c1-10-8-11(2-3-12(10)15)16-9-13(4-5-13)6-7-14/h2-3,8H,4-6,9,15H2,1H3
InChIKeyFTMPUMABIDDHRP-UHFFFAOYSA-N
XLogP3.36
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile (CID 79147882) is 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile is Cc1cc(SCC2(CC#N)CC2)ccc1N.
What is the InChIKey of 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The InChIKey is FTMPUMABIDDHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10-8-11(2-3-12(10)15)16-9-13(4-5-13)6-7-14/h2-3,8H,4-6,9,15H2,1H3.
What are the key properties of 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 79147882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).