(1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine

C11H16Cl2N2S — CID 144730432

IUPAC(1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine
SMILESCCCS/C1=N/C(Cl)=C(N)\C(Cl)=C/CC1C
InChIInChI=1S/C11H16Cl2N2S/c1-3-6-16-11-7(2)4-5-8(12)9(14)10(13)15-11/h5,7H,3-4,6,14H2,1-2H3/b8-5+,10-9+,15-11+
InChIKeyWFLITXPTPXPZQN-BNKWQGFMSA-N
MW279.24 g/mol
LogP4.06
Rot. Bonds2

About (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine

(1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine (PubChem CID 144730432) has the molecular formula C11H16Cl2N2S and a molecular weight of 279.24 g/mol. Its IUPAC name is (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine.

Molecular Properties

Compound Name(1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine
PubChem CID144730432
Molecular FormulaC11H16Cl2N2S
Molecular Weight279.24 g/mol
Exact Mass278.04
IUPAC Name(1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine
SMILESCCCS/C1=N/C(Cl)=C(N)\C(Cl)=C/CC1C
InChIInChI=1S/C11H16Cl2N2S/c1-3-6-16-11-7(2)4-5-8(12)9(14)10(13)15-11/h5,7H,3-4,6,14H2,1-2H3/b8-5+,10-9+,15-11+
InChIKeyWFLITXPTPXPZQN-BNKWQGFMSA-N
XLogP4.06
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine?
The IUPAC name of (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine (CID 144730432) is (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine.
What is the SMILES notation for (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine?
The canonical SMILES for (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine is CCCS/C1=N/C(Cl)=C(N)\C(Cl)=C/CC1C.
What is the InChIKey of (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine?
The InChIKey is WFLITXPTPXPZQN-BNKWQGFMSA-N. The full InChI is InChI=1S/C11H16Cl2N2S/c1-3-6-16-11-7(2)4-5-8(12)9(14)10(13)15-11/h5,7H,3-4,6,14H2,1-2H3/b8-5+,10-9+,15-11+.
What are the key properties of (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine?
(1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine has a molecular weight of 279.24 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z,7Z)-6,8-dichloro-3-methyl-2-propylsulfanyl-3,4-dihydroazocin-7-amine is sourced from PubChem (CID 144730432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).