3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine

C15H21NS — CID 90809093

IUPAC3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine
SMILESNCC#CC1C=CC=C(SCC2CCCC2)C1
InChIInChI=1S/C15H21NS/c16-10-4-8-13-7-3-9-15(11-13)17-12-14-5-1-2-6-14/h3,7,9,13-14H,1-2,5-6,10-12,16H2
InChIKeyJLLVPZGWYISKKL-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.33
Rot. Bonds3

About 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine

3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine (PubChem CID 90809093) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine
PubChem CID90809093
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine
SMILESNCC#CC1C=CC=C(SCC2CCCC2)C1
InChIInChI=1S/C15H21NS/c16-10-4-8-13-7-3-9-15(11-13)17-12-14-5-1-2-6-14/h3,7,9,13-14H,1-2,5-6,10-12,16H2
InChIKeyJLLVPZGWYISKKL-UHFFFAOYSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine (CID 90809093) is 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine is NCC#CC1C=CC=C(SCC2CCCC2)C1.
What is the InChIKey of 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine?
The InChIKey is JLLVPZGWYISKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c16-10-4-8-13-7-3-9-15(11-13)17-12-14-5-1-2-6-14/h3,7,9,13-14H,1-2,5-6,10-12,16H2.
What are the key properties of 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine?
3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine has a molecular weight of 247.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopentylmethylsulfanyl)cyclohexa-2,4-dien-1-yl]prop-2-yn-1-amine is sourced from PubChem (CID 90809093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).