(4-methyl-1-phenylsulfanylpentylidene)azanium bromide

C12H18BrNS — CID 11140747

IUPAC(4-methyl-1-phenylsulfanylpentylidene)azanium bromide
SMILESCC(C)CCC(=[NH2+])Sc1ccccc1.[Br-]
InChIInChI=1S/C12H17NS.BrH/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11;/h3-7,10,13H,8-9H2,1-2H3;1H
InChIKeyPGLHBMRMEXOAPM-UHFFFAOYSA-N
MW288.25 g/mol
LogP-0.62
Rot. Bonds4

About (4-methyl-1-phenylsulfanylpentylidene)azanium bromide

(4-methyl-1-phenylsulfanylpentylidene)azanium bromide (PubChem CID 11140747) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is (4-methyl-1-phenylsulfanylpentylidene)azanium bromide.

Molecular Properties

Compound Name(4-methyl-1-phenylsulfanylpentylidene)azanium bromide
PubChem CID11140747
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name(4-methyl-1-phenylsulfanylpentylidene)azanium bromide
SMILESCC(C)CCC(=[NH2+])Sc1ccccc1.[Br-]
InChIInChI=1S/C12H17NS.BrH/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11;/h3-7,10,13H,8-9H2,1-2H3;1H
InChIKeyPGLHBMRMEXOAPM-UHFFFAOYSA-N
XLogP-0.62
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-phenylsulfanyloct-4-en-4-ylsulfanylbenzene
CID 71368870
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
S-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
[(Z)-1-diphenylphosphanyl-5-methylhex-1-en-2-yl]-diphenylphosphane
CID 11605137
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
(E)-N-(4-methylpentan-2-yl)-2-phenylsulfanylbut-2-enamide
CID 143199471
6-methyl-3-phenylhept-2-enoic acid
CID 123162067
7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol
CID 13452343
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
CID 10682258
dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one
CID 167646237
(Z)-3,4-difluoro-4-phenylsulfanylbut-3-en-2-ol
CID 13492169
1-S,8-S-diphenyl octanebis(thioate)
CID 587568

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-phenylsulfanylpentylidene)azanium bromide?
The IUPAC name of (4-methyl-1-phenylsulfanylpentylidene)azanium bromide (CID 11140747) is (4-methyl-1-phenylsulfanylpentylidene)azanium bromide.
What is the SMILES notation for (4-methyl-1-phenylsulfanylpentylidene)azanium bromide?
The canonical SMILES for (4-methyl-1-phenylsulfanylpentylidene)azanium bromide is CC(C)CCC(=[NH2+])Sc1ccccc1.[Br-].
What is the InChIKey of (4-methyl-1-phenylsulfanylpentylidene)azanium bromide?
The InChIKey is PGLHBMRMEXOAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS.BrH/c1-10(2)8-9-12(13)14-11-6-4-3-5-7-11;/h3-7,10,13H,8-9H2,1-2H3;1H.
What are the key properties of (4-methyl-1-phenylsulfanylpentylidene)azanium bromide?
(4-methyl-1-phenylsulfanylpentylidene)azanium bromide has a molecular weight of 288.25 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-phenylsulfanylpentylidene)azanium bromide is sourced from PubChem (CID 11140747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).