[1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine

C13H17NS — CID 66093407

IUPAC[1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine
SMILESCc1ccccc1SC1(CN)CC=CC1
InChIInChI=1S/C13H17NS/c1-11-6-2-3-7-12(11)15-13(10-14)8-4-5-9-13/h2-7H,8-10,14H2,1H3
InChIKeyFPRODEKOVBYRNL-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.13
Rot. Bonds3

About [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine

[1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine (PubChem CID 66093407) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine.

Molecular Properties

Compound Name[1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine
PubChem CID66093407
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name[1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine
SMILESCc1ccccc1SC1(CN)CC=CC1
InChIInChI=1S/C13H17NS/c1-11-6-2-3-7-12(11)15-13(10-14)8-4-5-9-13/h2-7H,8-10,14H2,1H3
InChIKeyFPRODEKOVBYRNL-UHFFFAOYSA-N
XLogP3.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine?
The IUPAC name of [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine (CID 66093407) is [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine.
What is the SMILES notation for [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine?
The canonical SMILES for [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine is Cc1ccccc1SC1(CN)CC=CC1.
What is the InChIKey of [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine?
The InChIKey is FPRODEKOVBYRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-11-6-2-3-7-12(11)15-13(10-14)8-4-5-9-13/h2-7H,8-10,14H2,1H3.
What are the key properties of [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine?
[1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine has a molecular weight of 219.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylphenyl)sulfanylcyclopent-3-en-1-yl]methanamine is sourced from PubChem (CID 66093407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).