(6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine

C15H26N2S — CID 166865823

IUPAC(6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine
SMILESC/C=C\CNCCC=C=C/C=C\CSCCCN
InChIInChI=1S/C15H26N2S/c1-2-3-12-17-13-8-6-4-5-7-9-14-18-15-10-11-16/h2-3,5-7,9,17H,8,10-16H2,1H3/b3-2-,9-7-
InChIKeyKMJRECBACQYBSH-YXRHTCTQSA-N
MW266.45 g/mol
LogP2.89
Rot. Bonds11

About (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine

(6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine (PubChem CID 166865823) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine.

Molecular Properties

Compound Name(6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine
PubChem CID166865823
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name(6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine
SMILESC/C=C\CNCCC=C=C/C=C\CSCCCN
InChIInChI=1S/C15H26N2S/c1-2-3-12-17-13-8-6-4-5-7-9-14-18-15-10-11-16/h2-3,5-7,9,17H,8,10-16H2,1H3/b3-2-,9-7-
InChIKeyKMJRECBACQYBSH-YXRHTCTQSA-N
XLogP2.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine?
The IUPAC name of (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine (CID 166865823) is (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine.
What is the SMILES notation for (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine?
The canonical SMILES for (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine is C/C=C\CNCCC=C=C/C=C\CSCCCN.
What is the InChIKey of (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine?
The InChIKey is KMJRECBACQYBSH-YXRHTCTQSA-N. The full InChI is InChI=1S/C15H26N2S/c1-2-3-12-17-13-8-6-4-5-7-9-14-18-15-10-11-16/h2-3,5-7,9,17H,8,10-16H2,1H3/b3-2-,9-7-.
What are the key properties of (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine?
(6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine has a molecular weight of 266.45 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-8-(3-aminopropylsulfanyl)-N-[(Z)-but-2-enyl]octa-3,4,6-trien-1-amine is sourced from PubChem (CID 166865823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).