3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine

C16H28N2S — CID 144977057

IUPAC3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
SMILESCN(CCCSC1=CC=CCC1)CCN1CCCC1
InChIInChI=1S/C16H28N2S/c1-17(13-14-18-11-5-6-12-18)10-7-15-19-16-8-3-2-4-9-16/h2-3,8H,4-7,9-15H2,1H3
InChIKeyLTCDGKQDIWIHEU-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.37
Rot. Bonds8

About 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine

3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine (PubChem CID 144977057) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
PubChem CID144977057
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
SMILESCN(CCCSC1=CC=CCC1)CCN1CCCC1
InChIInChI=1S/C16H28N2S/c1-17(13-14-18-11-5-6-12-18)10-7-15-19-16-8-3-2-4-9-16/h2-3,8H,4-7,9-15H2,1H3
InChIKeyLTCDGKQDIWIHEU-UHFFFAOYSA-N
XLogP3.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine?
The IUPAC name of 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine (CID 144977057) is 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine is CN(CCCSC1=CC=CCC1)CCN1CCCC1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine?
The InChIKey is LTCDGKQDIWIHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-17(13-14-18-11-5-6-12-18)10-7-15-19-16-8-3-2-4-9-16/h2-3,8H,4-7,9-15H2,1H3.
What are the key properties of 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine?
3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine has a molecular weight of 280.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-ylsulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine is sourced from PubChem (CID 144977057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).