3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine

C16H23NS — CID 91142787

IUPAC3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine
SMILESNCC#CC1=CC(SCC2CCCCC2)=CCC1
InChIInChI=1S/C16H23NS/c17-11-5-9-14-8-4-10-16(12-14)18-13-15-6-2-1-3-7-15/h10,12,15H,1-4,6-8,11,13,17H2
InChIKeyTXVNXFZREWLLKB-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.87
Rot. Bonds3

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

3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine (PubChem CID 91142787) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine
PubChem CID91142787
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine
SMILESNCC#CC1=CC(SCC2CCCCC2)=CCC1
InChIInChI=1S/C16H23NS/c17-11-5-9-14-8-4-10-16(12-14)18-13-15-6-2-1-3-7-15/h10,12,15H,1-4,6-8,11,13,17H2
InChIKeyTXVNXFZREWLLKB-UHFFFAOYSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.87
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-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine (CID 91142787) is 3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine is NCC#CC1=CC(SCC2CCCCC2)=CCC1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine?
The InChIKey is TXVNXFZREWLLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c17-11-5-9-14-8-4-10-16(12-14)18-13-15-6-2-1-3-7-15/h10,12,15H,1-4,6-8,11,13,17H2.
What are the key properties of 3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine?
3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine has a molecular weight of 261.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethylsulfanyl)cyclohexa-1,3-dien-1-yl]prop-2-yn-1-amine is sourced from PubChem (CID 91142787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).